4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile

C12H9ClN4 — CID 126962324

IUPAC4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2Cl)nc(N)n1
InChIInChI=1S/C12H9ClN4/c1-7-4-11(17-12(15)16-7)9-3-2-8(6-14)5-10(9)13/h2-5H,1H3,(H2,15,16,17)
InChIKeyCXXRKVXKYPABGU-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.56
Rot. Bonds1

About 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile

4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile (PubChem CID 126962324) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile
PubChem CID126962324
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2Cl)nc(N)n1
InChIInChI=1S/C12H9ClN4/c1-7-4-11(17-12(15)16-7)9-3-2-8(6-14)5-10(9)13/h2-5H,1H3,(H2,15,16,17)
InChIKeyCXXRKVXKYPABGU-UHFFFAOYSA-N
XLogP2.56
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dichlorophenyl)-6-methylpyrimidin-2-amine
CID 39796773
4-(4-bromo-3-chloro-2-fluorophenyl)-6-methylpyrimidin-2-amine
CID 106763727
4-methyl-6-(2-methylthiophen-3-yl)pyrimidin-2-amine
CID 102838422
3-chloro-4-(3-methylphenyl)benzonitrile
CID 172914817
2-amino-6-(2,4-dichlorophenyl)-4-(2-methylphenyl)pyridine-3-carbonitrile
CID 3389205
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107809621
4-(2-fluoro-5-methylphenyl)-6-methylpyrimidin-2-amine
CID 56704999
4-(2,4-dichlorophenyl)-6-methoxypyrimidin-2-amine
CID 39826310
2-chloro-4-(2-chlorophenyl)-6-methylpyrimidine
CID 79073157
4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile
CID 172608778
2-(2-amino-6-ethylpyrimidin-4-yl)-4-chlorobenzonitrile
CID 159434741

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile (CID 126962324) is 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile is Cc1cc(-c2ccc(C#N)cc2Cl)nc(N)n1.
What is the InChIKey of 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile?
The InChIKey is CXXRKVXKYPABGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c1-7-4-11(17-12(15)16-7)9-3-2-8(6-14)5-10(9)13/h2-5H,1H3,(H2,15,16,17).
What are the key properties of 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile?
4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile has a molecular weight of 244.69 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile is sourced from PubChem (CID 126962324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).