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

C8H12ClN3O2 — CID 139026448

IUPAC1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride
SMILESCl.O=c1[nH]c2c(c(=O)[nH]1)CCCNC2
InChIInChI=1S/C8H11N3O2.ClH/c12-7-5-2-1-3-9-4-6(5)10-8(13)11-7;/h9H,1-4H2,(H2,10,11,12,13);1H
InChIKeyRXNCVRPRVISZLY-UHFFFAOYSA-N
MW217.66 g/mol
LogP-0.48
Rot. Bonds

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

1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride (PubChem CID 139026448) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride
PubChem CID139026448
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride
SMILESCl.O=c1[nH]c2c(c(=O)[nH]1)CCCNC2
InChIInChI=1S/C8H11N3O2.ClH/c12-7-5-2-1-3-9-4-6(5)10-8(13)11-7;/h9H,1-4H2,(H2,10,11,12,13);1H
InChIKeyRXNCVRPRVISZLY-UHFFFAOYSA-N
XLogP-0.48
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 5-0.48
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;hydrochloride?
The IUPAC name of 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride (CID 139026448) is 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride.
What is the SMILES notation for 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride?
The canonical SMILES for 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride is Cl.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;hydrochloride?
The InChIKey is RXNCVRPRVISZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2.ClH/c12-7-5-2-1-3-9-4-6(5)10-8(13)11-7;/h9H,1-4H2,(H2,10,11,12,13);1H.
What are the key properties of 1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride?
1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepine-2,4-dione;hydrochloride has a molecular weight of 217.66 g/mol, XLogP of -0.48, 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;hydrochloride is sourced from PubChem (CID 139026448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).