2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C9H13N3O — CID 134116243

IUPAC2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESNc1cc(=O)n2c(n1)CCCCC2
InChIInChI=1S/C9H13N3O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7/h6H,1-5,10H2
InChIKeyXPYTZZKZRSUULJ-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.55
Rot. Bonds

About 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 134116243) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID134116243
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESNc1cc(=O)n2c(n1)CCCCC2
InChIInChI=1S/C9H13N3O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7/h6H,1-5,10H2
InChIKeyXPYTZZKZRSUULJ-UHFFFAOYSA-N
XLogP0.55
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 13382495
N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride
CID 68640942
2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450645
6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 526446
2-(3-chloroanilino)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 141363643
2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-amine
CID 83969556
7-amino-2,3-dihydro-1H-imidazo[1,2-a]pyrimidin-5-one
CID 136923867
2,4-dihydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 11557820
2-pyrimidin-4-yl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 141206790
2-(2-methylphenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125450643
3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
CID 3567443
4,10,14,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,9,11,19-pentaen-2-amine
CID 46862205

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 134116243) is 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is Nc1cc(=O)n2c(n1)CCCCC2.
What is the InChIKey of 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is XPYTZZKZRSUULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7/h6H,1-5,10H2.
What are the key properties of 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 179.22 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 134116243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).