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5621-01-2 molecular structure
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6-chloro-N,2-dimethylpyrimidin-4-amine

ChemBase ID: 44595
Molecular Formular: C6H8ClN3
Molecular Mass: 157.60082
Monoisotopic Mass: 157.04067495
SMILES and InChIs

SMILES:
n1c(nc(cc1NC)Cl)C
Canonical SMILES:
CNc1cc(Cl)nc(n1)C
InChI:
InChI=1S/C6H8ClN3/c1-4-9-5(7)3-6(8-2)10-4/h3H,1-2H3,(H,8,9,10)
InChIKey:
TVPZEVZEMNVSAS-UHFFFAOYSA-N

Cite this record

CBID:44595 http://www.chembase.cn/molecule-44595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N,2-dimethylpyrimidin-4-amine
IUPAC Traditional name
6-chloro-N,2-dimethylpyrimidin-4-amine
Synonyms
6-Chloro-N,2-dimethyl-4-pyrimidinamine
6-chloro-N,2-dimethylpyrimidin-4-amine
CAS Number
5621-01-2
MDL Number
MFCD09972247
PubChem SID
162049358
PubChem CID
19789518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19789518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5766624  LogD (pH = 7.4) 1.5950587 
Log P 1.5952984  Molar Refractivity 43.7201 cm3
Polarizability 15.255278 Å3 Polar Surface Area 37.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143 - 145°C expand Show data source
146 - 148 °C expand Show data source
146-148°C expand Show data source
Hydrophobicity(logP)
1.76 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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