3-heptyl-5-iodo-6-methylpyrimidin-4-one

C12H19IN2O — CID 66340206

IUPAC3-heptyl-5-iodo-6-methylpyrimidin-4-one
SMILESCCCCCCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C12H19IN2O/c1-3-4-5-6-7-8-15-9-14-10(2)11(13)12(15)16/h9H,3-8H2,1-2H3
InChIKeyWSIRHARFFNFQPE-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.13
Rot. Bonds6

About 3-heptyl-5-iodo-6-methylpyrimidin-4-one

3-heptyl-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340206) has the molecular formula C12H19IN2O and a molecular weight of 334.20 g/mol. Its IUPAC name is 3-heptyl-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-heptyl-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340206
Molecular FormulaC12H19IN2O
Molecular Weight334.20 g/mol
Exact Mass334.05
IUPAC Name3-heptyl-5-iodo-6-methylpyrimidin-4-one
SMILESCCCCCCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C12H19IN2O/c1-3-4-5-6-7-8-15-9-14-10(2)11(13)12(15)16/h9H,3-8H2,1-2H3
InChIKeyWSIRHARFFNFQPE-UHFFFAOYSA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-heptyl-5-iodo-6-methylpyrimidin-4-one (CID 66340206) is 3-heptyl-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-heptyl-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-heptyl-5-iodo-6-methylpyrimidin-4-one is CCCCCCCn1cnc(C)c(I)c1=O.
What is the InChIKey of 3-heptyl-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is WSIRHARFFNFQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O/c1-3-4-5-6-7-8-15-9-14-10(2)11(13)12(15)16/h9H,3-8H2,1-2H3.
What are the key properties of 3-heptyl-5-iodo-6-methylpyrimidin-4-one?
3-heptyl-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 334.20 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).