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72816-91-2 molecular structure
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N-(6-amino-1-benzyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide

ChemBase ID: 159836
Molecular Formular: C14H16N4O3
Molecular Mass: 288.30184
Monoisotopic Mass: 288.12224039
SMILES and InChIs

SMILES:
c1(=O)n(c(=O)n(c(c1N(C)C=O)N)Cc1ccccc1)C
Canonical SMILES:
O=CN(c1c(N)n(Cc2ccccc2)c(=O)n(c1=O)C)C
InChI:
InChI=1S/C14H16N4O3/c1-16(9-19)11-12(15)18(14(21)17(2)13(11)20)8-10-6-4-3-5-7-10/h3-7,9H,8,15H2,1-2H3
InChIKey:
RLJDTUFUQDKHKP-UHFFFAOYSA-N

Cite this record

CBID:159836 http://www.chembase.cn/molecule-159836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(6-amino-1-benzyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide
IUPAC Traditional name
N-(4-amino-3-benzyl-1-methyl-2,6-dioxopyrimidin-5-yl)-N-methylformamide
Synonyms
N-[6-Amino-1,2,3,4-tetrahydro-3-methyl-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-methyl-formamide
6-Amino-1-benzyl-3-methyl-5-(N-formyl-N-methyl)uracil
CAS Number
72816-91-2
PubChem SID
162253971
PubChem CID
4412826

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A599350 external link Add to cart
PubChem 4412826 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 4412826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.07496275  LogD (pH = 7.4) -0.074847855 
Log P -0.074846394  Molar Refractivity 86.7862 cm3
Polarizability 28.900198 Å3 Polar Surface Area 86.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Melting Point
199-202°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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