2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide

C21H18ClN5O — CID 109337375

IUPAC2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C)c(Nc2nc(C)cc(C(=O)Nc3ccccc3C#N)n2)c(Cl)c1
InChIInChI=1S/C21H18ClN5O/c1-12-8-13(2)19(16(22)9-12)27-21-24-14(3)10-18(26-21)20(28)25-17-7-5-4-6-15(17)11-23/h4-10H,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyFWQWQSDEDWHFAQ-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.92
Rot. Bonds4

About 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide

2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109337375) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109337375
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C)c(Nc2nc(C)cc(C(=O)Nc3ccccc3C#N)n2)c(Cl)c1
InChIInChI=1S/C21H18ClN5O/c1-12-8-13(2)19(16(22)9-12)27-21-24-14(3)10-18(26-21)20(28)25-17-7-5-4-6-15(17)11-23/h4-10H,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyFWQWQSDEDWHFAQ-UHFFFAOYSA-N
XLogP4.92
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyanoanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338178
2-(4-chloro-2-methylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337276
N-(2-cyanophenyl)-2-(2,6-diethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336635
N-(2-cyanophenyl)-2-(2-ethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336209
N-(2-cyanophenyl)-2-(2-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337446
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108955380
N-(2-cyanophenyl)-2-methyl-6-(2,4,6-trimethylanilino)pyrimidine-4-carboxamide
CID 112849682
N-(2-chloro-4,6-dimethylphenyl)-2-(2-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337379
2-(2-cyanoanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337478
N-(2-cyanophenyl)-2-(3-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337510
N-(2-cyanophenyl)-2-(3,4-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337762
2-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337373

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide (CID 109337375) is 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C)c(Nc2nc(C)cc(C(=O)Nc3ccccc3C#N)n2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is FWQWQSDEDWHFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-12-8-13(2)19(16(22)9-12)27-21-24-14(3)10-18(26-21)20(28)25-17-7-5-4-6-15(17)11-23/h4-10H,1-3H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide?
2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109337375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).