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

C12H9ClIN3O3 — CID 66339788

IUPAC3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1I
InChIInChI=1S/C12H9ClIN3O3/c1-7-11(14)12(18)16(6-15-7)5-8-4-9(17(19)20)2-3-10(8)13/h2-4,6H,5H2,1H3
InChIKeyAXDAIOOQDZUXLW-UHFFFAOYSA-N
MW405.58 g/mol
LogP2.77
Rot. Bonds3

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

3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66339788) has the molecular formula C12H9ClIN3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66339788
Molecular FormulaC12H9ClIN3O3
Molecular Weight405.58 g/mol
Exact Mass404.94
IUPAC Name3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1I
InChIInChI=1S/C12H9ClIN3O3/c1-7-11(14)12(18)16(6-15-7)5-8-4-9(17(19)20)2-3-10(8)13/h2-4,6H,5H2,1H3
InChIKeyAXDAIOOQDZUXLW-UHFFFAOYSA-N
XLogP2.77
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-5-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 102619555
3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340644
1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
CID 61226749
3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 102858170
1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929785
1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole
CID 116621762
3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340007
1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
CID 62101627
4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
CID 122155968
6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585239
3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339985
3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340017

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 66339788) is 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1I.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is AXDAIOOQDZUXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3O3/c1-7-11(14)12(18)16(6-15-7)5-8-4-9(17(19)20)2-3-10(8)13/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 405.58 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66339788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).