N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide

C15H16ClFN4O — CID 109262883

IUPACN-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C15H16ClFN4O/c1-15(2,3)21-13(22)9-7-18-14(19-8-9)20-10-4-5-12(17)11(16)6-10/h4-8H,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyGAKFHXJTWYESQB-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.54
Rot. Bonds3

About N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide

N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide (PubChem CID 109262883) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
PubChem CID109262883
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC NameN-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C15H16ClFN4O/c1-15(2,3)21-13(22)9-7-18-14(19-8-9)20-10-4-5-12(17)11(16)6-10/h4-8H,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyGAKFHXJTWYESQB-UHFFFAOYSA-N
XLogP3.54
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268205
2-(4-acetamidoanilino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109269223
N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109248164
2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109269075
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266931
2-(3-chloro-4-fluoroanilino)-N-(2,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109269252
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249
2-(3,4-dichloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270604
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109269177

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide (CID 109262883) is N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide is CC(C)(C)NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is GAKFHXJTWYESQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-15(2,3)21-13(22)9-7-18-14(19-8-9)20-10-4-5-12(17)11(16)6-10/h4-8H,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide has a molecular weight of 322.77 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109262883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).