3-(3-methoxypropyl)pyrimidin-4-one

C8H12N2O2 — CID 116622794

IUPAC3-(3-methoxypropyl)pyrimidin-4-one
SMILESCOCCCn1cnccc1=O
InChIInChI=1S/C8H12N2O2/c1-12-6-2-5-10-7-9-4-3-8(10)11/h3-4,7H,2,5-6H2,1H3
InChIKeyTVSFKNXKHDHTLR-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.28
Rot. Bonds4

About 3-(3-methoxypropyl)pyrimidin-4-one

3-(3-methoxypropyl)pyrimidin-4-one (PubChem CID 116622794) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(3-methoxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)pyrimidin-4-one
PubChem CID116622794
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(3-methoxypropyl)pyrimidin-4-one
SMILESCOCCCn1cnccc1=O
InChIInChI=1S/C8H12N2O2/c1-12-6-2-5-10-7-9-4-3-8(10)11/h3-4,7H,2,5-6H2,1H3
InChIKeyTVSFKNXKHDHTLR-UHFFFAOYSA-N
XLogP0.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)pyrimidin-4-one?
The IUPAC name of 3-(3-methoxypropyl)pyrimidin-4-one (CID 116622794) is 3-(3-methoxypropyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)pyrimidin-4-one is COCCCn1cnccc1=O.
What is the InChIKey of 3-(3-methoxypropyl)pyrimidin-4-one?
The InChIKey is TVSFKNXKHDHTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-12-6-2-5-10-7-9-4-3-8(10)11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-(3-methoxypropyl)pyrimidin-4-one?
3-(3-methoxypropyl)pyrimidin-4-one has a molecular weight of 168.20 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)pyrimidin-4-one is sourced from PubChem (CID 116622794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).