2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one

C13H9F6N3O — CID 170716432

IUPAC2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESNCc1ccc(C(F)(F)F)c(-c2nc(C(F)F)cc(=O)[nH]2)c1F
InChIInChI=1S/C13H9F6N3O/c14-10-5(4-20)1-2-6(13(17,18)19)9(10)12-21-7(11(15)16)3-8(23)22-12/h1-3,11H,4,20H2,(H,21,22,23)
InChIKeyCZIVKALCRMMVJK-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.99
Rot. Bonds3

About 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one

2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one (PubChem CID 170716432) has the molecular formula C13H9F6N3O and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
PubChem CID170716432
Molecular FormulaC13H9F6N3O
Molecular Weight337.22 g/mol
Exact Mass337.06
IUPAC Name2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESNCc1ccc(C(F)(F)F)c(-c2nc(C(F)F)cc(=O)[nH]2)c1F
InChIInChI=1S/C13H9F6N3O/c14-10-5(4-20)1-2-6(13(17,18)19)9(10)12-21-7(11(15)16)3-8(23)22-12/h1-3,11H,4,20H2,(H,21,22,23)
InChIKeyCZIVKALCRMMVJK-UHFFFAOYSA-N
XLogP2.99
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-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

2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 170716436
3-[(3-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716561
3-[(2-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716639
N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide
CID 170716658
3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716583
[2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine
CID 175990433
2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-6-one
CID 137223799
N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 170716537
4-(aminomethyl)-6-(difluoromethyl)-5-fluoro-1H-pyridin-2-one
CID 130079392
6-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 118853573
2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136667067
6-(difluoromethyl)-3-fluoro-4-(trifluoromethyl)pyridin-2-amine
CID 119007069

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one (CID 170716432) is 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one is NCc1ccc(C(F)(F)F)c(-c2nc(C(F)F)cc(=O)[nH]2)c1F.
What is the InChIKey of 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is CZIVKALCRMMVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O/c14-10-5(4-20)1-2-6(13(17,18)19)9(10)12-21-7(11(15)16)3-8(23)22-12/h1-3,11H,4,20H2,(H,21,22,23).
What are the key properties of 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 337.22 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170716432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).