3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one

C13H18IN3O2 — CID 66342719

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H18IN3O2/c1-10-15-8-11(14)13(19)17(10)9-12(18)16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3
InChIKeyJZAZUZYUKVIZER-UHFFFAOYSA-N
MW375.21 g/mol
LogP1.56
Rot. Bonds2

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66342719) has the molecular formula C13H18IN3O2 and a molecular weight of 375.21 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66342719
Molecular FormulaC13H18IN3O2
Molecular Weight375.21 g/mol
Exact Mass375.04
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H18IN3O2/c1-10-15-8-11(14)13(19)17(10)9-12(18)16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3
InChIKeyJZAZUZYUKVIZER-UHFFFAOYSA-N
XLogP1.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66342719) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CC(=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is JZAZUZYUKVIZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O2/c1-10-15-8-11(14)13(19)17(10)9-12(18)16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 375.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66342719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).