5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one

C12H10IN3O4 — CID 81166563

IUPAC5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(Cn2cncc(I)c2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10IN3O4/c1-20-10-3-8(2-9(4-10)16(18)19)6-15-7-14-5-11(13)12(15)17/h2-5,7H,6H2,1H3
InChIKeyIZHVJIHYNRXRTA-UHFFFAOYSA-N
MW387.13 g/mol
LogP1.81
Rot. Bonds4

About 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one

5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 81166563) has the molecular formula C12H10IN3O4 and a molecular weight of 387.13 g/mol. Its IUPAC name is 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID81166563
Molecular FormulaC12H10IN3O4
Molecular Weight387.13 g/mol
Exact Mass386.97
IUPAC Name5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(Cn2cncc(I)c2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10IN3O4/c1-20-10-3-8(2-9(4-10)16(18)19)6-15-7-14-5-11(13)12(15)17/h2-5,7H,6H2,1H3
InChIKeyIZHVJIHYNRXRTA-UHFFFAOYSA-N
XLogP1.81
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]imidazol-2-one
CID 116624396
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
1-[(3-methoxy-5-nitrophenyl)methyl]indole
CID 81159195
4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 81166036
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 81151849
5-iodo-3-(2-methoxy-2-methylpropyl)pyrimidin-4-one
CID 126997651
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 81149893
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
CID 104977178

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one (CID 81166563) is 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one is COc1cc(Cn2cncc(I)c2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is IZHVJIHYNRXRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O4/c1-20-10-3-8(2-9(4-10)16(18)19)6-15-7-14-5-11(13)12(15)17/h2-5,7H,6H2,1H3.
What are the key properties of 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one?
5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 387.13 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 81166563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).