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

C12H9ClIN3O3 — CID 66340644

IUPAC3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccc(Cl)cc2[N+](=O)[O-])c(=O)c1I
InChIInChI=1S/C12H9ClIN3O3/c1-7-11(14)12(18)16(6-15-7)5-8-2-3-9(13)4-10(8)17(19)20/h2-4,6H,5H2,1H3
InChIKeyUETAGTBMANXGLX-UHFFFAOYSA-N
MW405.58 g/mol
LogP2.77
Rot. Bonds3

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

3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340644) has the molecular formula C12H9ClIN3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340644
Molecular FormulaC12H9ClIN3O3
Molecular Weight405.58 g/mol
Exact Mass404.94
IUPAC Name3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccc(Cl)cc2[N+](=O)[O-])c(=O)c1I
InChIInChI=1S/C12H9ClIN3O3/c1-7-11(14)12(18)16(6-15-7)5-8-2-3-9(13)4-10(8)17(19)20/h2-4,6H,5H2,1H3
InChIKeyUETAGTBMANXGLX-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 66340644) is 3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(Cc2ccc(Cl)cc2[N+](=O)[O-])c(=O)c1I.
What is the InChIKey of 3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is UETAGTBMANXGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3O3/c1-7-11(14)12(18)16(6-15-7)5-8-2-3-9(13)4-10(8)17(19)20/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(4-chloro-2-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-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).