5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one

C14H11F3N4O3 — CID 161470654

IUPAC5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc([N+](=O)[O-])cc2)n(C2CC2)c1=O
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)11-10(18)13(22)20(8-5-6-8)12(19-11)7-1-3-9(4-2-7)21(23)24/h1-4,8H,5-6,18H2
InChIKeyWDANHNBRNPXAME-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.75
Rot. Bonds3

About 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one

5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 161470654) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID161470654
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC Name5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc([N+](=O)[O-])cc2)n(C2CC2)c1=O
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)11-10(18)13(22)20(8-5-6-8)12(19-11)7-1-3-9(4-2-7)21(23)24/h1-4,8H,5-6,18H2
InChIKeyWDANHNBRNPXAME-UHFFFAOYSA-N
XLogP2.75
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158
5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 158893213
1-cyclopropyl-6-(4-nitrophenyl)-2-oxopyridine-3-carbonitrile
CID 82516957
1-cyclopropyl-5-nitro-2-phenylbenzimidazole
CID 46942056
1-methyl-2-(4-nitrophenyl)-4-(trifluoromethyl)imidazole
CID 22989694
1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 134066048
5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 162000781
4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58012096
4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 67601466
5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273557
6-cyclopropyl-5-iodo-2-(4-nitrophenyl)pyrimidin-4-amine
CID 66302976
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 161470654) is 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2ccc([N+](=O)[O-])cc2)n(C2CC2)c1=O.
What is the InChIKey of 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is WDANHNBRNPXAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c15-14(16,17)11-10(18)13(22)20(8-5-6-8)12(19-11)7-1-3-9(4-2-7)21(23)24/h1-4,8H,5-6,18H2.
What are the key properties of 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 340.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-cyclopropyl-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 161470654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).