2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide

C21H21ClN4O — CID 109267816

IUPAC2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1ncc(C(=O)Nc2ccccc2C(C)C)cn1
InChIInChI=1S/C21H21ClN4O/c1-13(2)16-7-4-5-9-19(16)25-20(27)15-11-23-21(24-12-15)26-18-10-6-8-17(22)14(18)3/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyKCASFYCAPJTMNR-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.56
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide

2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 109267816) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
PubChem CID109267816
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1ncc(C(=O)Nc2ccccc2C(C)C)cn1
InChIInChI=1S/C21H21ClN4O/c1-13(2)16-7-4-5-9-19(16)25-20(27)15-11-23-21(24-12-15)26-18-10-6-8-17(22)14(18)3/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyKCASFYCAPJTMNR-UHFFFAOYSA-N
XLogP5.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloroanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267813
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268651
2-(3-chloro-2-methylanilino)-N-(2-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109268970
N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268171
N-(3-chloro-2-methylphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267962
N-(3-chloro-2-methylphenyl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267368
N-(3-chlorophenyl)-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267863
N-(3-methylphenyl)-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109265491
2-(3-chloro-2-methylanilino)-N-(4-ethylphenyl)pyrimidine-5-carboxamide
CID 109267440
2,6-dichloro-N-(2-propan-2-ylphenyl)benzamide
CID 4547297
N-(3-chloro-2-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265600
2-[2,6-di(propan-2-yl)anilino]-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268366

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide (CID 109267816) is 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide is Cc1c(Cl)cccc1Nc1ncc(C(=O)Nc2ccccc2C(C)C)cn1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is KCASFYCAPJTMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13(2)16-7-4-5-9-19(16)25-20(27)15-11-23-21(24-12-15)26-18-10-6-8-17(22)14(18)3/h4-13H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide?
2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109267816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).