N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide

C23H26N4O — CID 109266770

IUPACN-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)Nc3ccc(C(C)(C)C)cc3)cn2)cc1C
InChIInChI=1S/C23H26N4O/c1-15-6-9-20(12-16(15)2)27-22-24-13-17(14-25-22)21(28)26-19-10-7-18(8-11-19)23(3,4)5/h6-14H,1-5H3,(H,26,28)(H,24,25,27)
InChIKeyATBDJWLLHLUEPS-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.39
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide

N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide (PubChem CID 109266770) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
PubChem CID109266770
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)Nc3ccc(C(C)(C)C)cc3)cn2)cc1C
InChIInChI=1S/C23H26N4O/c1-15-6-9-20(12-16(15)2)27-22-24-13-17(14-25-22)21(28)26-19-10-7-18(8-11-19)23(3,4)5/h6-14H,1-5H3,(H,26,28)(H,24,25,27)
InChIKeyATBDJWLLHLUEPS-UHFFFAOYSA-N
XLogP5.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265594
2-(3,4-dimethylanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266758
N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
CID 109268262
2-(4-tert-butylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265301
2-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266730
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268292
N-(2,4-difluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
CID 109266816
N-cycloheptyl-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
CID 109263097
2-(2-bromoanilino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266734
methyl 4-[[2-(3-chloro-4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109269197
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-(3,4-dimethylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide (CID 109266770) is N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide is Cc1ccc(Nc2ncc(C(=O)Nc3ccc(C(C)(C)C)cc3)cn2)cc1C.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide?
The InChIKey is ATBDJWLLHLUEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-15-6-9-20(12-16(15)2)27-22-24-13-17(14-25-22)21(28)26-19-10-7-18(8-11-19)23(3,4)5/h6-14H,1-5H3,(H,26,28)(H,24,25,27).
What are the key properties of N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide?
N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 5.39, 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-(3,4-dimethylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109266770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).