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

C21H20F2N4O — CID 109268225

IUPACN-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc(F)c(F)c2)nc1
InChIInChI=1S/C21H20F2N4O/c1-21(2,3)15-6-4-5-7-18(15)27-19(28)13-11-24-20(25-12-13)26-14-8-9-16(22)17(23)10-14/h4-12H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyVZZCCJFOPTTZAH-UHFFFAOYSA-N
MW382.41 g/mol
LogP5.05
Rot. Bonds4

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

N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide (PubChem CID 109268225) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
PubChem CID109268225
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC NameN-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc(F)c(F)c2)nc1
InChIInChI=1S/C21H20F2N4O/c1-21(2,3)15-6-4-5-7-18(15)27-19(28)13-11-24-20(25-12-13)26-14-8-9-16(22)17(23)10-14/h4-12H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyVZZCCJFOPTTZAH-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

N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268205
N-(2-tert-butylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109268208
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
N-(2-tert-butylphenyl)-5-(3,4-difluoroanilino)pyrazine-2-carboxamide
CID 109292255
N-(2-tert-butylphenyl)-2-[(2-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257067
2-(3,4-difluoroanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266908
N-(3,4-difluorophenyl)-2-(2-methoxyanilino)pyrimidine-5-carboxamide
CID 109269495
2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
2-(3-chloro-4-methylanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268328
N-(2-tert-butylphenyl)-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247172
2-(4-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268923
2-(3-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268814

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide (CID 109268225) is N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide is CC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc(F)c(F)c2)nc1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is VZZCCJFOPTTZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-21(2,3)15-6-4-5-7-18(15)27-19(28)13-11-24-20(25-12-13)26-14-8-9-16(22)17(23)10-14/h4-12H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide?
N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-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-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).