2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide

C18H14ClFN4O — CID 109255462

IUPAC2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C18H14ClFN4O/c19-15-8-14(6-7-16(15)20)24-17(25)13-10-22-18(23-11-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,24,25)(H,21,22,23)
InChIKeyMLRWJPKBXZMJCZ-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.13
Rot. Bonds5

About 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide

2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 109255462) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID109255462
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C18H14ClFN4O/c19-15-8-14(6-7-16(15)20)24-17(25)13-10-22-18(23-11-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,24,25)(H,21,22,23)
InChIKeyMLRWJPKBXZMJCZ-UHFFFAOYSA-N
XLogP4.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109257939
N-(3,4-dichlorophenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259606
2-(benzylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109255455
2-[(4-chlorophenyl)methylamino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109257713
N-(3-chloro-4-fluorophenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265409
2-(benzylamino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109255447
2-(benzylamino)-N-(4-bromo-3-methylphenyl)pyrimidine-5-carboxamide
CID 109255502
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
2-(4-acetamidoanilino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109269223
6-[benzyl(methyl)amino]-N-(3-chloro-4-fluorophenyl)pyridine-3-carboxamide
CID 109156302
N-(3-chloro-4-fluorophenyl)-5-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109194918

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide (CID 109255462) is 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cnc(NCc2ccccc2)nc1.
What is the InChIKey of 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is MLRWJPKBXZMJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c19-15-8-14(6-7-16(15)20)24-17(25)13-10-22-18(23-11-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide?
2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 356.79 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109255462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).