3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one

C11H16ClIN2O — CID 66340685

IUPAC3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC(C)CCCl
InChIInChI=1S/C11H16ClIN2O/c1-8(3-5-12)4-6-15-9(2)14-7-10(13)11(15)16/h7-8H,3-6H2,1-2H3
InChIKeyBNFLMUQDNJYOLF-UHFFFAOYSA-N
MW354.62 g/mol
LogP2.81
Rot. Bonds5

About 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one

3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340685) has the molecular formula C11H16ClIN2O and a molecular weight of 354.62 g/mol. Its IUPAC name is 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340685
Molecular FormulaC11H16ClIN2O
Molecular Weight354.62 g/mol
Exact Mass354.00
IUPAC Name3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC(C)CCCl
InChIInChI=1S/C11H16ClIN2O/c1-8(3-5-12)4-6-15-9(2)14-7-10(13)11(15)16/h7-8H,3-6H2,1-2H3
InChIKeyBNFLMUQDNJYOLF-UHFFFAOYSA-N
XLogP2.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one (CID 66340685) is 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCC(C)CCCl.
What is the InChIKey of 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is BNFLMUQDNJYOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClIN2O/c1-8(3-5-12)4-6-15-9(2)14-7-10(13)11(15)16/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one?
3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 354.62 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).