6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one

C12H12FN3O3 — CID 3657424

IUPAC6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccccc2F)NC(=O)N1C
InChIInChI=1S/C12H12FN3O3/c1-7-11(16(18)19)10(14-12(17)15(7)2)8-5-3-4-6-9(8)13/h3-6,10H,1-2H3,(H,14,17)
InChIKeyCDLDXPFYIGOVLY-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.03
Rot. Bonds2

About 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one

6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one (PubChem CID 3657424) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
PubChem CID3657424
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccccc2F)NC(=O)N1C
InChIInChI=1S/C12H12FN3O3/c1-7-11(16(18)19)10(14-12(17)15(7)2)8-5-3-4-6-9(8)13/h3-6,10H,1-2H3,(H,14,17)
InChIKeyCDLDXPFYIGOVLY-UHFFFAOYSA-N
XLogP2.03
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one
CID 2831697
(6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 2304039
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 2831696
(6R)-3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 746944
6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 21235495
4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790577
2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3287453
ethyl (6R)-6-(2-fluorophenyl)-3,5-dimethyl-2-oxo-1,6-dihydropyrimidine-4-carboxylate
CID 762318
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584
ethyl 6-(2-fluorophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 614962
6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 3396534
2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1267946

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one (CID 3657424) is 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one is CC1=C([N+](=O)[O-])C(c2ccccc2F)NC(=O)N1C.
What is the InChIKey of 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The InChIKey is CDLDXPFYIGOVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-11(16(18)19)10(14-12(17)15(7)2)8-5-3-4-6-9(8)13/h3-6,10H,1-2H3,(H,14,17).
What are the key properties of 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one has a molecular weight of 265.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 3657424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).