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MFCD09040773 molecular structure
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{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}urea

ChemBase ID: 280150
Molecular Formular: C8H11N5O
Molecular Mass: 193.20584
Monoisotopic Mass: 193.09636
SMILES and InChIs

SMILES:
c1(NC(=O)N)nc2c(cn1)CNCC2
Canonical SMILES:
NC(=O)Nc1ncc2c(n1)CCNC2
InChI:
InChI=1S/C8H11N5O/c9-7(14)13-8-11-4-5-3-10-2-1-6(5)12-8/h4,10H,1-3H2,(H3,9,11,12,13,14)
InChIKey:
ZEFOAOICPGMFOL-UHFFFAOYSA-N

Cite this record

CBID:280150 http://www.chembase.cn/molecule-280150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}urea
IUPAC Traditional name
5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-ylurea
Synonyms
N-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylurea
MDL Number
MFCD09040773
PubChem SID
180665681
PubChem CID
16228809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87227 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.963336  H Acceptors
H Donor LogD (pH = 5.5) -3.5249748 
LogD (pH = 7.4) -1.8435634  Log P -0.7392529 
Molar Refractivity 52.1878 cm3 Polarizability 19.010456 Å3
Polar Surface Area 92.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.844 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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