6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one

C12H10ClN3O4 — CID 114582118

IUPAC6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc(Cl)cc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O4/c1-20-10-3-2-8(4-9(10)16(18)19)6-15-7-14-11(13)5-12(15)17/h2-5,7H,6H2,1H3
InChIKeyULTAQTBLBRRJLH-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.86
Rot. Bonds4

About 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one

6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 114582118) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID114582118
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc(Cl)cc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O4/c1-20-10-3-2-8(4-9(10)16(18)19)6-15-7-14-11(13)5-12(15)17/h2-5,7H,6H2,1H3
InChIKeyULTAQTBLBRRJLH-UHFFFAOYSA-N
XLogP1.86
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.86
H-Bond Donors ≤ 50
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

1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
CID 116624304
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114582271
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 43648184
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
CID 114582049
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride
CID 53351995
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one (CID 114582118) is 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one is COc1ccc(Cn2cnc(Cl)cc2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is ULTAQTBLBRRJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-20-10-3-2-8(4-9(10)16(18)19)6-15-7-14-11(13)5-12(15)17/h2-5,7H,6H2,1H3.
What are the key properties of 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one?
6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 295.68 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).