2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide

C17H12F3N5O — CID 109259377

IUPAC2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1cnc(NCc2ccncc2)nc1
InChIInChI=1S/C17H12F3N5O/c18-12-1-2-13(15(20)14(12)19)25-16(26)11-8-23-17(24-9-11)22-7-10-3-5-21-6-4-10/h1-6,8-9H,7H2,(H,25,26)(H,22,23,24)
InChIKeyLHFVMLVYXKNMRJ-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.15
Rot. Bonds5

About 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide

2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide (PubChem CID 109259377) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
PubChem CID109259377
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1cnc(NCc2ccncc2)nc1
InChIInChI=1S/C17H12F3N5O/c18-12-1-2-13(15(20)14(12)19)25-16(26)11-8-23-17(24-9-11)22-7-10-3-5-21-6-4-10/h1-6,8-9H,7H2,(H,25,26)(H,22,23,24)
InChIKeyLHFVMLVYXKNMRJ-UHFFFAOYSA-N
XLogP3.15
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109263625
2-anilino-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109265275
2-(2-methylanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109265472
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
3-N-benzyl-5-N-(2,3,4-trifluorophenyl)pyridine-3,5-dicarboxamide
CID 109105080
3-pyridin-4-yl-N-(2,3,4-trifluorophenyl)propanamide
CID 110468478
2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109255462
N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259353
N-(2-chloro-4,6-dimethylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259314
6-methoxy-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
CID 84581357
4-(bromomethyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 102850799
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide (CID 109259377) is 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(F)c(F)c1F)c1cnc(NCc2ccncc2)nc1.
What is the InChIKey of 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is LHFVMLVYXKNMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c18-12-1-2-13(15(20)14(12)19)25-16(26)11-8-23-17(24-9-11)22-7-10-3-5-21-6-4-10/h1-6,8-9H,7H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide?
2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 359.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109259377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).