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

C21H21ClN4O — CID 109316409

IUPACN-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccnc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H21ClN4O/c1-21(2,3)14-8-10-15(11-9-14)24-19(27)18-12-13-23-20(26-18)25-17-7-5-4-6-16(17)22/h4-13H,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyHFQJGSADXAFQHQ-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.42
Rot. Bonds4

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

N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide (PubChem CID 109316409) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide
PubChem CID109316409
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccnc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H21ClN4O/c1-21(2,3)14-8-10-15(11-9-14)24-19(27)18-12-13-23-20(26-18)25-17-7-5-4-6-16(17)22/h4-13H,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyHFQJGSADXAFQHQ-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-(2-chloroanilino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109316733
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316704
2-(3-chloro-2-methylanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109316980
2-(2-chloroanilino)-N-(2-ethylphenyl)pyrimidine-4-carboxamide
CID 109315594
2-(2-chloroanilino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316502
N-(2-chlorophenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109316775
N-(2-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109316799
N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109316431
N-(4-chlorophenyl)-2-(2,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109317020
N-(2-chlorophenyl)-2-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109316435
2-(2-chloroanilino)-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109316757
2-(3-chloro-2-methylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109317046

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide (CID 109316409) is N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide is CC(C)(C)c1ccc(NC(=O)c2ccnc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide?
The InChIKey is HFQJGSADXAFQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-21(2,3)14-8-10-15(11-9-14)24-19(27)18-12-13-23-20(26-18)25-17-7-5-4-6-16(17)22/h4-13H,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide?
N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-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-(2-chloroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).