3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

C8H11N3O — CID 135741817

IUPAC3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]cnc2c1CCNCC2
InChIInChI=1S/C8H11N3O/c12-8-6-1-3-9-4-2-7(6)10-5-11-8/h5,9H,1-4H2,(H,10,11,12)
InChIKeyIQNFPZIIHKFPMG-UHFFFAOYSA-N
MW165.20 g/mol
LogP-0.54
Rot. Bonds

About 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (PubChem CID 135741817) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
PubChem CID135741817
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]cnc2c1CCNCC2
InChIInChI=1S/C8H11N3O/c12-8-6-1-3-9-4-2-7(6)10-5-11-8/h5,9H,1-4H2,(H,10,11,12)
InChIKeyIQNFPZIIHKFPMG-UHFFFAOYSA-N
XLogP-0.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (CID 135741817) is 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is O=c1[nH]cnc2c1CCNCC2.
What is the InChIKey of 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is IQNFPZIIHKFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c12-8-6-1-3-9-4-2-7(6)10-5-11-8/h5,9H,1-4H2,(H,10,11,12).
What are the key properties of 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 165.20 g/mol, XLogP of -0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 135741817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).