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

C21H20F2N4O — CID 109316431

IUPACN-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C21H20F2N4O/c1-21(2,3)13-4-6-14(7-5-13)25-19(28)18-10-11-24-20(27-18)26-15-8-9-16(22)17(23)12-15/h4-12H,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyPCEVUJWPYNROBB-UHFFFAOYSA-N
MW382.41 g/mol
LogP5.05
Rot. Bonds4

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

N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide (PubChem CID 109316431) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide
PubChem CID109316431
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC NameN-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C21H20F2N4O/c1-21(2,3)13-4-6-14(7-5-13)25-19(28)18-10-11-24-20(27-18)26-15-8-9-16(22)17(23)12-15/h4-12H,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyPCEVUJWPYNROBB-UHFFFAOYSA-N
XLogP5.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109316405
N-(3,4-difluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315178
2-(4-acetylanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109318223
N-(3,4-difluorophenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109318006
2-(4-cyanoanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109318827
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316133
N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide
CID 109316409
N-(3,4-difluorophenyl)-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carboxamide
CID 109318857
N-(3,4-difluorophenyl)-2-(2,3-dimethylanilino)pyrimidine-4-carboxamide
CID 109315452
N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314987
N-(2-cyanophenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109318808

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide (CID 109316431) is N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide is CC(C)(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide?
The InChIKey is PCEVUJWPYNROBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-21(2,3)13-4-6-14(7-5-13)25-19(28)18-10-11-24-20(27-18)26-15-8-9-16(22)17(23)12-15/h4-12H,1-3H3,(H,25,28)(H,24,26,27).
What are the key properties of N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide?
N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 5.05, 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-difluoroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).