6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one

C13H11ClFN3O3 — CID 114584451

IUPAC6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H11ClFN3O3/c1-2-12-16-11(14)6-13(19)17(12)7-8-3-4-10(18(20)21)9(15)5-8/h3-6H,2,7H2,1H3
InChIKeyPHJZLEJYYCPGTI-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.55
Rot. Bonds4

About 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one

6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 114584451) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID114584451
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H11ClFN3O3/c1-2-12-16-11(14)6-13(19)17(12)7-8-3-4-10(18(20)21)9(15)5-8/h3-6H,2,7H2,1H3
InChIKeyPHJZLEJYYCPGTI-UHFFFAOYSA-N
XLogP2.55
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-N'-[4-methyl-1-(4-nitrobenzyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]iminoformamide
CID 9625754
2-amino-6-methyl-3-(4-nitrobenzyl)-4(3H)-pyrimidinone
CID 3735058
(E)-N,N-dimethyl-N'-{4-methyl-1-[(4-nitrophenyl)methyl]-6-oxo-1,6-dihydropyrimidin-2-yl}methanimidamide
CID 3560125
5-chloro-4-(2,5-difluoro-4-nitrophenyl)-2-methyl-1H-pyrimidin-6-one
CID 139921154
5-Chloro-3-(difluoromethyl)-6-(2,4-difluoro-5-nitrophenyl)-2-methylpyrimidin-4-one
CID 139921170
5-Chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one
CID 139921193
4-methyl-2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 136050538
3-[2-(4-Nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile
CID 155932693
3-[(4-Amino-2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 64769655
5-Bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66307974
5-Bromo-3-[(5-fluoro-2-nitrophenyl)methyl]-6-methylpyrimidin-4-one
CID 66311115
3-[(5-Fluoro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340000

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one (CID 114584451) is 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one is CCc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is PHJZLEJYYCPGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c1-2-12-16-11(14)6-13(19)17(12)7-8-3-4-10(18(20)21)9(15)5-8/h3-6H,2,7H2,1H3.
What are the key properties of 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one?
6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 311.70 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-[(3-fluoro-4-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114584451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).