N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide

C21H21ClN4O — CID 109268171

IUPACN-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccccc2Cl)cn1
InChIInChI=1S/C21H21ClN4O/c1-13(2)16-8-6-7-14(3)19(16)26-21-23-11-15(12-24-21)20(27)25-18-10-5-4-9-17(18)22/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyBNKKXRNROOCRLG-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.56
Rot. Bonds5

About N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide

N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109268171) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID109268171
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccccc2Cl)cn1
InChIInChI=1S/C21H21ClN4O/c1-13(2)16-8-6-7-14(3)19(16)26-21-23-11-15(12-24-21)20(27)25-18-10-5-4-9-17(18)22/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyBNKKXRNROOCRLG-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
N-(4-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268173
2-(3-chloro-2-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267816
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268174
2-[2,6-di(propan-2-yl)anilino]-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268366
2-(2,6-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109268166
N-(2-methoxy-5-methylphenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268180
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268195
2-(2-methyl-6-propan-2-ylanilino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248539
2-(2,3-dichloroanilino)-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide
CID 109267049
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268651
2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109268147

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide (CID 109268171) is N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide is Cc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccccc2Cl)cn1.
What is the InChIKey of N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is BNKKXRNROOCRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13(2)16-8-6-7-14(3)19(16)26-21-23-11-15(12-24-21)20(27)25-18-10-5-4-9-17(18)22/h4-13H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)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 N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).