2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C12H16N2O — CID 135975271

IUPAC2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CCCCC2
InChIInChI=1S/C12H16N2O/c15-12-9-4-2-1-3-5-10(9)13-11(14-12)8-6-7-8/h8H,1-7H2,(H,13,14,15)
InChIKeyPIZWBXWRGKZVQC-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.92
Rot. Bonds1

About 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975271) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975271
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CCCCC2
InChIInChI=1S/C12H16N2O/c15-12-9-4-2-1-3-5-10(9)13-11(14-12)8-6-7-8/h8H,1-7H2,(H,13,14,15)
InChIKeyPIZWBXWRGKZVQC-UHFFFAOYSA-N
XLogP1.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975271) is 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(C2CC2)nc2c1CCCCC2.
What is the InChIKey of 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is PIZWBXWRGKZVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c15-12-9-4-2-1-3-5-10(9)13-11(14-12)8-6-7-8/h8H,1-7H2,(H,13,14,15).
What are the key properties of 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 204.27 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).