4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride

C10H16ClN3O — CID 67377056

IUPAC4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride
SMILESCl.NC(=O)C1=CCN2CCCCCC2=N1
InChIInChI=1S/C10H15N3O.ClH/c11-10(14)8-5-7-13-6-3-1-2-4-9(13)12-8;/h5H,1-4,6-7H2,(H2,11,14);1H
InChIKeyQXCQGVSHRQIAAX-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.07
Rot. Bonds1

About 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride

4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride (PubChem CID 67377056) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride
PubChem CID67377056
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride
SMILESCl.NC(=O)C1=CCN2CCCCCC2=N1
InChIInChI=1S/C10H15N3O.ClH/c11-10(14)8-5-7-13-6-3-1-2-4-9(13)12-8;/h5H,1-4,6-7H2,(H2,11,14);1H
InChIKeyQXCQGVSHRQIAAX-UHFFFAOYSA-N
XLogP1.07
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride?
The IUPAC name of 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride (CID 67377056) is 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride?
The canonical SMILES for 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride is Cl.NC(=O)C1=CCN2CCCCCC2=N1.
What is the InChIKey of 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride?
The InChIKey is QXCQGVSHRQIAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O.ClH/c11-10(14)8-5-7-13-6-3-1-2-4-9(13)12-8;/h5H,1-4,6-7H2,(H2,11,14);1H.
What are the key properties of 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride?
4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67377056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).