6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one

C13H12ClN3O4 — CID 114585486

IUPAC6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C13H12ClN3O4/c1-21-11-12(14)15-8-16(13(11)18)7-6-9-2-4-10(5-3-9)17(19)20/h2-5,8H,6-7H2,1H3
InChIKeyDJPLGQFYXAKTQR-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.06
Rot. Bonds5

About 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one (PubChem CID 114585486) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one
PubChem CID114585486
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C13H12ClN3O4/c1-21-11-12(14)15-8-16(13(11)18)7-6-9-2-4-10(5-3-9)17(19)20/h2-5,8H,6-7H2,1H3
InChIKeyDJPLGQFYXAKTQR-UHFFFAOYSA-N
XLogP2.06
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.06
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

6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585239
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
3-butyl-6-chloro-5-methoxypyrimidin-4-one
CID 114585317
6-chloro-3-[2-(dimethylamino)ethyl]-5-methoxypyrimidin-4-one
CID 114585412
6-chloro-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-methoxypyrimidin-4-one
CID 114585245
6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194240
6-chloro-3-hexyl-5-methoxypyrimidin-4-one
CID 114585335
6-chloro-5-methoxy-3-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-4-one
CID 114585109
6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one
CID 107052078
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
CID 114585117
6-chloro-3-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methoxypyrimidin-4-one
CID 114585203
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one (CID 114585486) is 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one is COc1c(Cl)ncn(CCc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one?
The InChIKey is DJPLGQFYXAKTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-21-11-12(14)15-8-16(13(11)18)7-6-9-2-4-10(5-3-9)17(19)20/h2-5,8H,6-7H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one has a molecular weight of 309.71 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114585486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).