2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one

C11H17N3O — CID 135629606

IUPAC2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCCCCC2)n1
InChIInChI=1S/C11H17N3O/c1-9-8-10(15)13-11(12-9)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15)
InChIKeySPTOOBFMNIIDGJ-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.46
Rot. Bonds1

About 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one

2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135629606) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135629606
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCCCCC2)n1
InChIInChI=1S/C11H17N3O/c1-9-8-10(15)13-11(12-9)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15)
InChIKeySPTOOBFMNIIDGJ-UHFFFAOYSA-N
XLogP1.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one (CID 135629606) is 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SPTOOBFMNIIDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-9-8-10(15)13-11(12-9)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15).
What are the key properties of 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one?
2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 207.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135629606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).