1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one

C8H11N3O — CID 83863205

IUPAC1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
SMILESO=c1ncc2c([nH]1)CCNCC2
InChIInChI=1S/C8H11N3O/c12-8-10-5-6-1-3-9-4-2-7(6)11-8/h5,9H,1-4H2,(H,10,11,12)
InChIKeyGNMDVDPYBPEQBT-UHFFFAOYSA-N
MW165.20 g/mol
LogP-0.54
Rot. Bonds

About 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one

1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one (PubChem CID 83863205) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one.

Molecular Properties

Compound Name1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
PubChem CID83863205
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
SMILESO=c1ncc2c([nH]1)CCNCC2
InChIInChI=1S/C8H11N3O/c12-8-10-5-6-1-3-9-4-2-7(6)11-8/h5,9H,1-4H2,(H,10,11,12)
InChIKeyGNMDVDPYBPEQBT-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 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The IUPAC name of 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one (CID 83863205) is 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one.
What is the SMILES notation for 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The canonical SMILES for 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one is O=c1ncc2c([nH]1)CCNCC2.
What is the InChIKey of 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The InChIKey is GNMDVDPYBPEQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c12-8-10-5-6-1-3-9-4-2-7(6)11-8/h5,9H,1-4H2,(H,10,11,12).
What are the key properties of 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-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 1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one is sourced from PubChem (CID 83863205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).