2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C18H17F5N4O2 — CID 16720935

IUPAC2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2F)nc1C(F)(F)F
InChIInChI=1S/C18H17F5N4O2/c19-12-2-1-3-13(14(12)20)26-17-25-9-11(15(27-17)18(21,22)23)16(28)24-8-10-4-6-29-7-5-10/h1-3,9-10H,4-8H2,(H,24,28)(H,25,26,27)
InChIKeyZMMGQAGNBUMVQX-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.67
Rot. Bonds5

About 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 16720935) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID16720935
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Name2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2F)nc1C(F)(F)F
InChIInChI=1S/C18H17F5N4O2/c19-12-2-1-3-13(14(12)20)26-17-25-9-11(15(27-17)18(21,22)23)16(28)24-8-10-4-6-29-7-5-10/h1-3,9-10H,4-8H2,(H,24,28)(H,25,26,27)
InChIKeyZMMGQAGNBUMVQX-UHFFFAOYSA-N
XLogP3.67
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

GW842166
CID 10253143
2-((4-Morpholin-4-ylphenyl)amino)-4-((2,3,6-trifluorobenzyl)amino)pyrimidine-5-carboxamide
CID 10321901
[4-(2-Ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 23653628
2-(4-Morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561163
1-Benzyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795319
2-amino-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 1487911
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-fluorobenzylamide
CID 10025406
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclobutylmethyl)amide
CID 10045603
2-(3,5-dichlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide
CID 10049358
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide
CID 10070428
2-(2-Fluoro-3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid(tetrahydro-pyran-4-ylmethyl)-amide
CID 10071498
4-[(2,6-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 10071935

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 16720935) is 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2F)nc1C(F)(F)F.
What is the InChIKey of 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is ZMMGQAGNBUMVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c19-12-2-1-3-13(14(12)20)26-17-25-9-11(15(27-17)18(21,22)23)16(28)24-8-10-4-6-29-7-5-10/h1-3,9-10H,4-8H2,(H,24,28)(H,25,26,27).
What are the key properties of 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 416.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 16720935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).