N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide

C15H16ClFN4O — CID 109340312

IUPACN-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
SMILESCC(C)CNc1cc(C(=O)Nc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C15H16ClFN4O/c1-9(2)7-18-14-6-13(19-8-20-14)15(22)21-10-3-4-12(17)11(16)5-10/h3-6,8-9H,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyBENNVARMEIIRMC-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.59
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109340312) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
PubChem CID109340312
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
SMILESCC(C)CNc1cc(C(=O)Nc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C15H16ClFN4O/c1-9(2)7-18-14-6-13(19-8-20-14)15(22)21-10-3-4-12(17)11(16)5-10/h3-6,8-9H,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyBENNVARMEIIRMC-UHFFFAOYSA-N
XLogP3.59
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-(2-methylpropylamino)pyrazine-2-carboxamide
CID 109273040
N-(3-chlorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340306
N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyridazine-3-carboxamide
CID 109111081
6-(2-methylpropylamino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109340331
6-(3-chloro-4-fluoroanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358265
N-(3-acetylphenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340332
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109358556
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320915
N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109358564
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340340
4-N-(3-chloro-4-fluorophenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043948
6-[(2-chlorophenyl)methylamino]-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109348579

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide (CID 109340312) is N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide is CC(C)CNc1cc(C(=O)Nc2ccc(F)c(Cl)c2)ncn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is BENNVARMEIIRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-9(2)7-18-14-6-13(19-8-20-14)15(22)21-10-3-4-12(17)11(16)5-10/h3-6,8-9H,7H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 322.77 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109340312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).