6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one

C12H9Cl2N3O4 — CID 114585239

IUPAC6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1c(Cl)ncn(Cc2ccc([N+](=O)[O-])cc2Cl)c1=O
InChIInChI=1S/C12H9Cl2N3O4/c1-21-10-11(14)15-6-16(12(10)18)5-7-2-3-8(17(19)20)4-9(7)13/h2-4,6H,5H2,1H3
InChIKeyLSBUDRQXRXQNFJ-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.52
Rot. Bonds4

About 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one

6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 114585239) has the molecular formula C12H9Cl2N3O4 and a molecular weight of 330.13 g/mol. Its IUPAC name is 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID114585239
Molecular FormulaC12H9Cl2N3O4
Molecular Weight330.13 g/mol
Exact Mass329.00
IUPAC Name6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1c(Cl)ncn(Cc2ccc([N+](=O)[O-])cc2Cl)c1=O
InChIInChI=1S/C12H9Cl2N3O4/c1-21-10-11(14)15-6-16(12(10)18)5-7-2-3-8(17(19)20)4-9(7)13/h2-4,6H,5H2,1H3
InChIKeyLSBUDRQXRXQNFJ-UHFFFAOYSA-N
XLogP2.52
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.52
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-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one
CID 114585486
6-chloro-3-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585464
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339788
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291
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-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methoxypyrimidin-4-one
CID 114585203
5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one
CID 114583616
5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 63779276
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one (CID 114585239) is 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one is COc1c(Cl)ncn(Cc2ccc([N+](=O)[O-])cc2Cl)c1=O.
What is the InChIKey of 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is LSBUDRQXRXQNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O4/c1-21-10-11(14)15-6-16(12(10)18)5-7-2-3-8(17(19)20)4-9(7)13/h2-4,6H,5H2,1H3.
What are the key properties of 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one?
6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 330.13 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).