3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one

C10H13IN2O — CID 66341326

IUPAC3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCC2CC2)c(=O)c1I
InChIInChI=1S/C10H13IN2O/c1-7-9(11)10(14)13(6-12-7)5-4-8-2-3-8/h6,8H,2-5H2,1H3
InChIKeyOUTXHVGHYBGZBH-UHFFFAOYSA-N
MW304.13 g/mol
LogP1.96
Rot. Bonds3

About 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one

3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66341326) has the molecular formula C10H13IN2O and a molecular weight of 304.13 g/mol. Its IUPAC name is 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID66341326
Molecular FormulaC10H13IN2O
Molecular Weight304.13 g/mol
Exact Mass304.01
IUPAC Name3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCC2CC2)c(=O)c1I
InChIInChI=1S/C10H13IN2O/c1-7-9(11)10(14)13(6-12-7)5-4-8-2-3-8/h6,8H,2-5H2,1H3
InChIKeyOUTXHVGHYBGZBH-UHFFFAOYSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one (CID 66341326) is 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCC2CC2)c(=O)c1I.
What is the InChIKey of 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is OUTXHVGHYBGZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O/c1-7-9(11)10(14)13(6-12-7)5-4-8-2-3-8/h6,8H,2-5H2,1H3.
What are the key properties of 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one?
3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 304.13 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66341326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).