N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide

C21H21ClN4O — CID 109268262

IUPACN-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C21H21ClN4O/c1-21(2,3)15-4-8-17(9-5-15)25-19(27)14-12-23-20(24-13-14)26-18-10-6-16(22)7-11-18/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeySSBLRXKHMWQWHD-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.42
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide

N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide (PubChem CID 109268262) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
PubChem CID109268262
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C21H21ClN4O/c1-21(2,3)15-4-8-17(9-5-15)25-19(27)14-12-23-20(24-13-14)26-18-10-6-16(22)7-11-18/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeySSBLRXKHMWQWHD-UHFFFAOYSA-N
XLogP5.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268292
2-(tert-butylamino)-N-(4-chlorophenyl)pyrimidine-5-carboxamide
CID 109262998
N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
CID 109266770
N-(4-chlorophenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266926
2-(4-chloroanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266851
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)pyrimidine-5-carboxamide
CID 109268910
N-(4-tert-butylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265594
2-(4-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268923
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
2-(3-chloroanilino)-N-(4-chlorophenyl)pyrimidine-5-carboxamide
CID 109268761
2-(4-tert-butylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265301
2-(4-tert-butylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 109246976

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide (CID 109268262) is N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide?
The InChIKey is SSBLRXKHMWQWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-21(2,3)15-4-8-17(9-5-15)25-19(27)14-12-23-20(24-13-14)26-18-10-6-16(22)7-11-18/h4-13H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide?
N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).