1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione

C8H11N3O2 — CID 83671045

IUPAC1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)CCCNC2
InChIInChI=1S/C8H11N3O2/c12-7-5-2-1-3-9-4-6(5)10-8(13)11-7/h9H,1-4H2,(H2,10,11,12,13)
InChIKeyREVVFKLPGFLSQP-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.90
Rot. Bonds

About 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione

1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione (PubChem CID 83671045) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione.

Molecular Properties

Compound Name1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione
PubChem CID83671045
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)CCCNC2
InChIInChI=1S/C8H11N3O2/c12-7-5-2-1-3-9-4-6(5)10-8(13)11-7/h9H,1-4H2,(H2,10,11,12,13)
InChIKeyREVVFKLPGFLSQP-UHFFFAOYSA-N
XLogP-0.90
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
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-c]azepine-2,4-dione?
The IUPAC name of 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione (CID 83671045) is 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione.
What is the SMILES notation for 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione?
The canonical SMILES for 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione is O=c1[nH]c2c(c(=O)[nH]1)CCCNC2.
What is the InChIKey of 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione?
The InChIKey is REVVFKLPGFLSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-7-5-2-1-3-9-4-6(5)10-8(13)11-7/h9H,1-4H2,(H2,10,11,12,13).
What are the key properties of 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione?
1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione has a molecular weight of 181.19 g/mol, XLogP of -0.90, 0 rotatable bonds, 3 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-c]azepine-2,4-dione is sourced from PubChem (CID 83671045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).