1-heptan-4-ylpyrimidin-2-one

C11H18N2O — CID 123152846

IUPAC1-heptan-4-ylpyrimidin-2-one
SMILESCCCC(CCC)n1cccnc1=O
InChIInChI=1S/C11H18N2O/c1-3-6-10(7-4-2)13-9-5-8-12-11(13)14/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyFVSZPVLKDWEOQE-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.38
Rot. Bonds5

About 1-heptan-4-ylpyrimidin-2-one

1-heptan-4-ylpyrimidin-2-one (PubChem CID 123152846) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-heptan-4-ylpyrimidin-2-one.

Molecular Properties

Compound Name1-heptan-4-ylpyrimidin-2-one
PubChem CID123152846
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-heptan-4-ylpyrimidin-2-one
SMILESCCCC(CCC)n1cccnc1=O
InChIInChI=1S/C11H18N2O/c1-3-6-10(7-4-2)13-9-5-8-12-11(13)14/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyFVSZPVLKDWEOQE-UHFFFAOYSA-N
XLogP2.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-4-ylpyrimidin-2-one?
The IUPAC name of 1-heptan-4-ylpyrimidin-2-one (CID 123152846) is 1-heptan-4-ylpyrimidin-2-one.
What is the SMILES notation for 1-heptan-4-ylpyrimidin-2-one?
The canonical SMILES for 1-heptan-4-ylpyrimidin-2-one is CCCC(CCC)n1cccnc1=O.
What is the InChIKey of 1-heptan-4-ylpyrimidin-2-one?
The InChIKey is FVSZPVLKDWEOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-6-10(7-4-2)13-9-5-8-12-11(13)14/h5,8-10H,3-4,6-7H2,1-2H3.
What are the key properties of 1-heptan-4-ylpyrimidin-2-one?
1-heptan-4-ylpyrimidin-2-one has a molecular weight of 194.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-ylpyrimidin-2-one is sourced from PubChem (CID 123152846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).