5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile

C21H15ClN6 — CID 68631256

IUPAC5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile
SMILESCc1cnc(-c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C#N)[nH]1
InChIInChI=1S/C21H15ClN6/c1-13-12-25-20(26-13)18-7-6-17(10-15(18)11-23)27-21-24-9-8-19(28-21)14-2-4-16(22)5-3-14/h2-10,12H,1H3,(H,25,26)(H,24,27,28)
InChIKeyCZCKCERMGPKEGD-UHFFFAOYSA-N
MW386.85 g/mol
LogP5.11
Rot. Bonds4

About 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile

5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile (PubChem CID 68631256) has the molecular formula C21H15ClN6 and a molecular weight of 386.85 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile
PubChem CID68631256
Molecular FormulaC21H15ClN6
Molecular Weight386.85 g/mol
Exact Mass386.10
IUPAC Name5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile
SMILESCc1cnc(-c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C#N)[nH]1
InChIInChI=1S/C21H15ClN6/c1-13-12-25-20(26-13)18-7-6-17(10-15(18)11-23)27-21-24-9-8-19(28-21)14-2-4-16(22)5-3-14/h2-10,12H,1H3,(H,25,26)(H,24,27,28)
InChIKeyCZCKCERMGPKEGD-UHFFFAOYSA-N
XLogP5.11
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile?
The IUPAC name of 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile (CID 68631256) is 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile.
What is the SMILES notation for 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile?
The canonical SMILES for 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile is Cc1cnc(-c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C#N)[nH]1.
What is the InChIKey of 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile?
The InChIKey is CZCKCERMGPKEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6/c1-13-12-25-20(26-13)18-7-6-17(10-15(18)11-23)27-21-24-9-8-19(28-21)14-2-4-16(22)5-3-14/h2-10,12H,1H3,(H,25,26)(H,24,27,28).
What are the key properties of 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile?
5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile has a molecular weight of 386.85 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile is sourced from PubChem (CID 68631256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).