5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one

C12H7ClF3N3O4 — CID 139921167

IUPAC5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(-c2cc([N+](=O)[O-])c(O)cc2F)c(Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H7ClF3N3O4/c1-4-17-10(9(13)11(21)18(4)12(15)16)5-2-7(19(22)23)8(20)3-6(5)14/h2-3,12,20H,1H3
InChIKeyZDUKQBXTCZDUJC-UHFFFAOYSA-N
MW349.65 g/mol
LogP3.02
Rot. Bonds3

About 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one

5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one (PubChem CID 139921167) has the molecular formula C12H7ClF3N3O4 and a molecular weight of 349.65 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one
PubChem CID139921167
Molecular FormulaC12H7ClF3N3O4
Molecular Weight349.65 g/mol
Exact Mass349.01
IUPAC Name5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(-c2cc([N+](=O)[O-])c(O)cc2F)c(Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H7ClF3N3O4/c1-4-17-10(9(13)11(21)18(4)12(15)16)5-2-7(19(22)23)8(20)3-6(5)14/h2-3,12,20H,1H3
InChIKeyZDUKQBXTCZDUJC-UHFFFAOYSA-N
XLogP3.02
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one (CID 139921167) is 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one is Cc1nc(-c2cc([N+](=O)[O-])c(O)cc2F)c(Cl)c(=O)n1C(F)F.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one?
The InChIKey is ZDUKQBXTCZDUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O4/c1-4-17-10(9(13)11(21)18(4)12(15)16)5-2-7(19(22)23)8(20)3-6(5)14/h2-3,12,20H,1H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one?
5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one has a molecular weight of 349.65 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-6-(2-fluoro-4-hydroxy-5-nitrophenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 139921167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).