3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one

C12H17IN2O — CID 107009990

IUPAC3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one
SMILESC=CCCCCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C12H17IN2O/c1-3-4-5-6-7-8-15-10(2)14-9-11(13)12(15)16/h3,9H,1,4-8H2,2H3
InChIKeyKBWOVDDIVLKDSZ-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.90
Rot. Bonds6

About 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one

3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one (PubChem CID 107009990) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one
PubChem CID107009990
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one
SMILESC=CCCCCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C12H17IN2O/c1-3-4-5-6-7-8-15-10(2)14-9-11(13)12(15)16/h3,9H,1,4-8H2,2H3
InChIKeyKBWOVDDIVLKDSZ-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Hexyl-2-methylpyrimidin-4-one
CID 141270985
3-Decyl-2-methylpyrimidin-4-one
CID 175779976
5-Iodo-3-pent-4-enylpyrimidin-4-one
CID 66308854
5-Iodo-2-methyl-3-nonylpyrimidin-4-one
CID 66340477
3-Hexyl-5-iodo-2-methylpyrimidin-4-one
CID 66340684
3-But-3-enyl-5-iodo-2-methylpyrimidin-4-one
CID 66340923
3-Heptyl-5-iodo-2-methylpyrimidin-4-one
CID 66341366
3-Decyl-5-iodo-2-methylpyrimidin-4-one
CID 66341609
5-Iodo-2-methyl-3-octylpyrimidin-4-one
CID 66342699
5-Iodo-2-methyl-3-(2-methylidenebutyl)pyrimidin-4-one
CID 66342700
5-Iodo-2-methyl-3-pent-4-enylpyrimidin-4-one
CID 66342712
5-Iodo-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 66342716

Frequently Asked Questions

What is the IUPAC name of 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one (CID 107009990) is 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one is C=CCCCCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is KBWOVDDIVLKDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-3-4-5-6-7-8-15-10(2)14-9-11(13)12(15)16/h3,9H,1,4-8H2,2H3.
What are the key properties of 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one?
3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 332.19 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-6-enyl-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 107009990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).