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

C12H9FIN3O3 — CID 107348553

IUPAC3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H9FIN3O3/c1-7-15-5-9(14)12(18)16(7)6-8-3-2-4-10(11(8)13)17(19)20/h2-5H,6H2,1H3
InChIKeyVLVHMWLFQFLRFK-UHFFFAOYSA-N
MW389.12 g/mol
LogP2.25
Rot. Bonds3

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

3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 107348553) has the molecular formula C12H9FIN3O3 and a molecular weight of 389.12 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID107348553
Molecular FormulaC12H9FIN3O3
Molecular Weight389.12 g/mol
Exact Mass388.97
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H9FIN3O3/c1-7-15-5-9(14)12(18)16(7)6-8-3-2-4-10(11(8)13)17(19)20/h2-5H,6H2,1H3
InChIKeyVLVHMWLFQFLRFK-UHFFFAOYSA-N
XLogP2.25
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 52.25
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-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 107349892
3-[(2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342714
3-[(4-chloro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340486
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 107348571
3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340919
3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342729
3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 79241250
3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342037
5-iodo-2-methyl-3-(pyridin-4-ylmethyl)pyrimidin-4-one
CID 66342033
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylpyrimidin-4-one
CID 66342481
3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340468

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 107348553) is 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is VLVHMWLFQFLRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FIN3O3/c1-7-15-5-9(14)12(18)16(7)6-8-3-2-4-10(11(8)13)17(19)20/h2-5H,6H2,1H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 389.12 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 107348553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).