5-iodo-2-methyl-3-nonylpyrimidin-4-one

C14H23IN2O — CID 66340477

IUPAC5-iodo-2-methyl-3-nonylpyrimidin-4-one
SMILESCCCCCCCCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C14H23IN2O/c1-3-4-5-6-7-8-9-10-17-12(2)16-11-13(15)14(17)18/h11H,3-10H2,1-2H3
InChIKeyLQLCVJZXROSACB-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.91
Rot. Bonds8

About 5-iodo-2-methyl-3-nonylpyrimidin-4-one

5-iodo-2-methyl-3-nonylpyrimidin-4-one (PubChem CID 66340477) has the molecular formula C14H23IN2O and a molecular weight of 362.26 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-nonylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-nonylpyrimidin-4-one
PubChem CID66340477
Molecular FormulaC14H23IN2O
Molecular Weight362.26 g/mol
Exact Mass362.09
IUPAC Name5-iodo-2-methyl-3-nonylpyrimidin-4-one
SMILESCCCCCCCCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C14H23IN2O/c1-3-4-5-6-7-8-9-10-17-12(2)16-11-13(15)14(17)18/h11H,3-10H2,1-2H3
InChIKeyLQLCVJZXROSACB-UHFFFAOYSA-N
XLogP3.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.91
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 5-iodo-2-methyl-3-nonylpyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-nonylpyrimidin-4-one (CID 66340477) is 5-iodo-2-methyl-3-nonylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-nonylpyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-nonylpyrimidin-4-one is CCCCCCCCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 5-iodo-2-methyl-3-nonylpyrimidin-4-one?
The InChIKey is LQLCVJZXROSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN2O/c1-3-4-5-6-7-8-9-10-17-12(2)16-11-13(15)14(17)18/h11H,3-10H2,1-2H3.
What are the key properties of 5-iodo-2-methyl-3-nonylpyrimidin-4-one?
5-iodo-2-methyl-3-nonylpyrimidin-4-one has a molecular weight of 362.26 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-nonylpyrimidin-4-one is sourced from PubChem (CID 66340477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).