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

C15H15F4N3O — CID 170716436

IUPAC2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(-c2c(C(F)(F)F)ccc(CN)c2F)n1
InChIInChI=1S/C15H15F4N3O/c1-7(2)10-5-11(23)22-14(21-10)12-9(15(17,18)19)4-3-8(6-20)13(12)16/h3-5,7H,6,20H2,1-2H3,(H,21,22,23)
InChIKeyJEMLZXVTSGAVNL-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.18
Rot. Bonds3

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

2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 170716436) has the molecular formula C15H15F4N3O and a molecular weight of 329.30 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID170716436
Molecular FormulaC15H15F4N3O
Molecular Weight329.30 g/mol
Exact Mass329.12
IUPAC Name2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(-c2c(C(F)(F)F)ccc(CN)c2F)n1
InChIInChI=1S/C15H15F4N3O/c1-7(2)10-5-11(23)22-14(21-10)12-9(15(17,18)19)4-3-8(6-20)13(12)16/h3-5,7H,6,20H2,1-2H3,(H,21,22,23)
InChIKeyJEMLZXVTSGAVNL-UHFFFAOYSA-N
XLogP3.18
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 170716432
2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 137012797
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
[2-fluoro-4-(trifluoromethyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]methanamine
CID 175990433
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
2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-6-one
CID 137223799
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
N-[[2-fluoro-3-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 170716607
N-[[2-fluoro-3-[6-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 170716537
3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 175210116
2-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)acetamide
CID 135973607

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one (CID 170716436) is 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(-c2c(C(F)(F)F)ccc(CN)c2F)n1.
What is the InChIKey of 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is JEMLZXVTSGAVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O/c1-7(2)10-5-11(23)22-14(21-10)12-9(15(17,18)19)4-3-8(6-20)13(12)16/h3-5,7H,6,20H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one?
2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 329.30 g/mol, XLogP of 3.18, 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 170716436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).