1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C14H12ClF3N4O — CID 58119253

IUPAC1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESNc1nc(Cl)cc(NCC(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12ClF3N4O/c15-11-6-12(22-13(19)21-11)20-7-10(23)5-8-2-1-3-9(4-8)14(16,17)18/h1-4,6H,5,7H2,(H3,19,20,21,22)
InChIKeyBTJUYMAPOCMCGM-UHFFFAOYSA-N
MW344.72 g/mol
LogP2.95
Rot. Bonds5

About 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 58119253) has the molecular formula C14H12ClF3N4O and a molecular weight of 344.72 g/mol. Its IUPAC name is 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID58119253
Molecular FormulaC14H12ClF3N4O
Molecular Weight344.72 g/mol
Exact Mass344.07
IUPAC Name1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESNc1nc(Cl)cc(NCC(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12ClF3N4O/c15-11-6-12(22-13(19)21-11)20-7-10(23)5-8-2-1-3-9(4-8)14(16,17)18/h1-4,6H,5,7H2,(H3,19,20,21,22)
InChIKeyBTJUYMAPOCMCGM-UHFFFAOYSA-N
XLogP2.95
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 14257445
6-Chloro-n-[3-(trifluoromethyl)benzyl]pyrimidin-4-amine
CID 22309492
6-chloro-N-[2-(2,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine
CID 57636139
2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile
CID 58119179
2-Amino-4-chloro-6-[[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]pyrimidine-5-carbaldehyde
CID 58119184
1-[(2-Amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 58119197
2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile
CID 58119212
1-[(2-Amino-6-morpholin-4-ylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 58119264
(6-Chloro-2-methoxy-pyrimidin-4-yl)-(2,2-difluoro-2-phenyl-ethyl)-amine
CID 86240121
(6-Chloro-2-methoxy-pyrimidin-4-yl)-[2-(3,4-difluoro-phenyl)-ethyl]-amine
CID 86240123
4-(acetamidomethyl)-N-(6-chloro-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)benzamide
CID 123207112
4-Chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide
CID 143652232

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 58119253) is 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one is Nc1nc(Cl)cc(NCC(=O)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is BTJUYMAPOCMCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O/c15-11-6-12(22-13(19)21-11)20-7-10(23)5-8-2-1-3-9(4-8)14(16,17)18/h1-4,6H,5,7H2,(H3,19,20,21,22).
What are the key properties of 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 344.72 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 58119253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).