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

C9H13N3O — CID 135975289

IUPAC2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C9H13N3O/c10-9-11-7-5-3-1-2-4-6(7)8(13)12-9/h1-5H2,(H3,10,11,12,13)
InChIKeyPUIVOQOHXMBGKB-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.62
Rot. Bonds

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

2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975289) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975289
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C9H13N3O/c10-9-11-7-5-3-1-2-4-6(7)8(13)12-9/h1-5H2,(H3,10,11,12,13)
InChIKeyPUIVOQOHXMBGKB-UHFFFAOYSA-N
XLogP0.62
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-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-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975289) is 2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is Nc1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is PUIVOQOHXMBGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c10-9-11-7-5-3-1-2-4-6(7)8(13)12-9/h1-5H2,(H3,10,11,12,13).
What are the key properties of 2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 179.22 g/mol, XLogP of 0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).