5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride

C13H12Cl2F3N3O2 — CID 140982197

IUPAC5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride
SMILESCC(=O)c1c(C)nc(=O)n(N)c1-c1cc(F)c(F)c(F)c1.Cl.Cl
InChIInChI=1S/C13H10F3N3O2.2ClH/c1-5-10(6(2)20)12(19(17)13(21)18-5)7-3-8(14)11(16)9(15)4-7;;/h3-4H,17H2,1-2H3;2*1H
InChIKeyGIERLAKOZNOVBK-UHFFFAOYSA-N
MW370.16 g/mol
LogP2.40
Rot. Bonds2

About 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride

5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride (PubChem CID 140982197) has the molecular formula C13H12Cl2F3N3O2 and a molecular weight of 370.16 g/mol. Its IUPAC name is 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride.

Molecular Properties

Compound Name5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride
PubChem CID140982197
Molecular FormulaC13H12Cl2F3N3O2
Molecular Weight370.16 g/mol
Exact Mass369.03
IUPAC Name5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride
SMILESCC(=O)c1c(C)nc(=O)n(N)c1-c1cc(F)c(F)c(F)c1.Cl.Cl
InChIInChI=1S/C13H10F3N3O2.2ClH/c1-5-10(6(2)20)12(19(17)13(21)18-5)7-3-8(14)11(16)9(15)4-7;;/h3-4H,17H2,1-2H3;2*1H
InChIKeyGIERLAKOZNOVBK-UHFFFAOYSA-N
XLogP2.40
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
CID 167964096
2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid
CID 66040770
1-(3,4,6-trifluoro-2-hydroxyphenyl)ethanone
CID 164772496
1-(3-chloro-2,5,6-trifluorophenyl)ethanone
CID 117298061
2-methylsulfanyl-6-prop-1-en-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
CID 171806631
1-(2,6-difluoro-4-pyrimidin-2-ylphenyl)ethanone
CID 176577054
1-(5-fluoro-2,6-dimethyl-3-pyridinyl)ethanone
CID 144835745
1-(2,6-dibromo-3,4-difluorophenyl)ethanone
CID 119010401
5-acetyl-2-(4-bromophenyl)-4-methyl-1H-pyrimidin-6-one
CID 137195237
1-[4-(4-chlorophenyl)-2-methyl-6-phenyl-3-pyridinyl]ethanone
CID 11450091
1-(2,3-difluoro-4,5,6-trimethylphenyl)ethanone
CID 123835256
1-(2-fluoro-3,6-dimethylphenyl)ethanone
CID 84765074

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride?
The IUPAC name of 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride (CID 140982197) is 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride.
What is the SMILES notation for 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride?
The canonical SMILES for 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride is CC(=O)c1c(C)nc(=O)n(N)c1-c1cc(F)c(F)c(F)c1.Cl.Cl.
What is the InChIKey of 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride?
The InChIKey is GIERLAKOZNOVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2.2ClH/c1-5-10(6(2)20)12(19(17)13(21)18-5)7-3-8(14)11(16)9(15)4-7;;/h3-4H,17H2,1-2H3;2*1H.
What are the key properties of 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride?
5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride has a molecular weight of 370.16 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-amino-4-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-2-one;dihydrochloride is sourced from PubChem (CID 140982197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).