2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C13H18N2O2 — CID 107384699

IUPAC2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESCOCCCc1ncc2c(n1)CCCCC2=O
InChIInChI=1S/C13H18N2O2/c1-17-8-4-7-13-14-9-10-11(15-13)5-2-3-6-12(10)16/h9H,2-8H2,1H3
InChIKeyMVIYAGXUDXFIID-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.96
Rot. Bonds4

About 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384699) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384699
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESCOCCCc1ncc2c(n1)CCCCC2=O
InChIInChI=1S/C13H18N2O2/c1-17-8-4-7-13-14-9-10-11(15-13)5-2-3-6-12(10)16/h9H,2-8H2,1H3
InChIKeyMVIYAGXUDXFIID-UHFFFAOYSA-N
XLogP1.96
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.96
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 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384699) is 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is COCCCc1ncc2c(n1)CCCCC2=O.
What is the InChIKey of 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is MVIYAGXUDXFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-8-4-7-13-14-9-10-11(15-13)5-2-3-6-12(10)16/h9H,2-8H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 234.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).