N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride

C11H17ClN4O2 — CID 68640942

IUPACN'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride
SMILESCNNC(=O)c1cc(=O)n2c(n1)CCCCC2.Cl
InChIInChI=1S/C11H16N4O2.ClH/c1-12-14-11(17)8-7-10(16)15-6-4-2-3-5-9(15)13-8;/h7,12H,2-6H2,1H3,(H,14,17);1H
InChIKeyYAUBIWYDTOGFFO-UHFFFAOYSA-N
MW272.74 g/mol
LogP0.26
Rot. Bonds2

About N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride

N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride (PubChem CID 68640942) has the molecular formula C11H17ClN4O2 and a molecular weight of 272.74 g/mol. Its IUPAC name is N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride.

Molecular Properties

Compound NameN'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride
PubChem CID68640942
Molecular FormulaC11H17ClN4O2
Molecular Weight272.74 g/mol
Exact Mass272.10
IUPAC NameN'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride
SMILESCNNC(=O)c1cc(=O)n2c(n1)CCCCC2.Cl
InChIInChI=1S/C11H16N4O2.ClH/c1-12-14-11(17)8-7-10(16)15-6-4-2-3-5-9(15)13-8;/h7,12H,2-6H2,1H3,(H,14,17);1H
InChIKeyYAUBIWYDTOGFFO-UHFFFAOYSA-N
XLogP0.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 134116243
2-tert-butyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 13382495
3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride
CID 68640946
N-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 27055140
ethane;N-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 145225752
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066
2-N,6-N-dimethyl-4-piperidin-1-ylpyridine-2,6-dicarboxamide
CID 13235645
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 11557820
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride?
The IUPAC name of N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride (CID 68640942) is N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride.
What is the SMILES notation for N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride?
The canonical SMILES for N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride is CNNC(=O)c1cc(=O)n2c(n1)CCCCC2.Cl.
What is the InChIKey of N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride?
The InChIKey is YAUBIWYDTOGFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2.ClH/c1-12-14-11(17)8-7-10(16)15-6-4-2-3-5-9(15)13-8;/h7,12H,2-6H2,1H3,(H,14,17);1H.
What are the key properties of N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride?
N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride has a molecular weight of 272.74 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride is sourced from PubChem (CID 68640942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).