2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C17H16ClF3N4O — CID 10045603

IUPAC2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C17H16ClF3N4O/c18-11-5-2-6-12(7-11)24-16-23-9-13(14(25-16)17(19,20)21)15(26)22-8-10-3-1-4-10/h2,5-7,9-10H,1,3-4,8H2,(H,22,26)(H,23,24,25)
InChIKeyFOIIYTALCBINLZ-UHFFFAOYSA-N
MW384.79 g/mol
LogP4.42
Rot. Bonds5

About 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10045603) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10045603
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C17H16ClF3N4O/c18-11-5-2-6-12(7-11)24-16-23-9-13(14(25-16)17(19,20)21)15(26)22-8-10-3-1-4-10/h2,5-7,9-10H,1,3-4,8H2,(H,22,26)(H,23,24,25)
InChIKeyFOIIYTALCBINLZ-UHFFFAOYSA-N
XLogP4.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

GW842166
CID 10253143
N-(2-chlorophenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899660
2-amino-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 1487911
N-(4-chlorophenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899656
2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780275
2-(3 Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzylamide
CID 9931203
2-(2-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 9978707
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-cyanobenzylamide
CID 10002881
2-(4-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 10024336
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-fluorobenzylamide
CID 10025406
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10045603) is 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is FOIIYTALCBINLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c18-11-5-2-6-12(7-11)24-16-23-9-13(14(25-16)17(19,20)21)15(26)22-8-10-3-1-4-10/h2,5-7,9-10H,1,3-4,8H2,(H,22,26)(H,23,24,25).
What are the key properties of 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 384.79 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10045603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).