2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide

C21H21ClN4O — CID 109268292

IUPAC2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(Nc2ncc(C(=O)Nc3cccc(Cl)c3)cn2)cc1
InChIInChI=1S/C21H21ClN4O/c1-21(2,3)15-7-9-17(10-8-15)26-20-23-12-14(13-24-20)19(27)25-18-6-4-5-16(22)11-18/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyGGOORPVNBPNBLJ-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.42
Rot. Bonds4

About 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide

2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide (PubChem CID 109268292) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
PubChem CID109268292
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(Nc2ncc(C(=O)Nc3cccc(Cl)c3)cn2)cc1
InChIInChI=1S/C21H21ClN4O/c1-21(2,3)15-7-9-17(10-8-15)26-20-23-12-14(13-24-20)19(27)25-18-6-4-5-16(22)11-18/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyGGOORPVNBPNBLJ-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-(3-chloroanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268705
N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
CID 109268262
2-(3-acetamidoanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268731
N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide
CID 109268746
2-(3-chloroanilino)-N-(4-chlorophenyl)pyrimidine-5-carboxamide
CID 109268761
N-(3-acetylphenyl)-2-(3-chloroanilino)pyrimidine-5-carboxamide
CID 109268784
2-(3-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268814
N-(4-tert-butylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265594
N-(3-chlorophenyl)-2-(2,6-dichloroanilino)pyrimidine-5-carboxamide
CID 109268750
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268738
2-(5-chloro-2-methylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268708

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide (CID 109268292) is 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide is CC(C)(C)c1ccc(Nc2ncc(C(=O)Nc3cccc(Cl)c3)cn2)cc1.
What is the InChIKey of 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide?
The InChIKey is GGOORPVNBPNBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-21(2,3)15-7-9-17(10-8-15)26-20-23-12-14(13-24-20)19(27)25-18-6-4-5-16(22)11-18/h4-13H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide?
2-(4-tert-butylanilino)-N-(3-chlorophenyl)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 2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).