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

C11H15N3O2 — CID 661993

IUPAC3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC(=O)c1c(N)nc2n(c1=O)CCCCC2
InChIInChI=1S/C11H15N3O2/c1-7(15)9-10(12)13-8-5-3-2-4-6-14(8)11(9)16/h2-6,12H2,1H3
InChIKeyBPDIOMDTRIGBDO-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.75
Rot. Bonds1

About 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 661993) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID661993
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC(=O)c1c(N)nc2n(c1=O)CCCCC2
InChIInChI=1S/C11H15N3O2/c1-7(15)9-10(12)13-8-5-3-2-4-6-14(8)11(9)16/h2-6,12H2,1H3
InChIKeyBPDIOMDTRIGBDO-UHFFFAOYSA-N
XLogP0.75
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Acetyl-2-amino-7,8-dihydropyrrolo[1,2-a]pyrimidin-4(6H)-one
CID 601119
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-acetyl-2-amino-6,7,8,9-tetrahydro-
CID 34851988
3-Carbamoyl-4-oxo-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine
CID 12210260
2,3-Dimethyl-6,7,9,10-tetrahydropyrimido[1,2-a]azepine-4,8-dione
CID 123817490
1-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-1-ium-3-carboxamide
CID 20488275
3-ethyl-2-hydroxy-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 135461904

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 661993) is 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CC(=O)c1c(N)nc2n(c1=O)CCCCC2.
What is the InChIKey of 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is BPDIOMDTRIGBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7(15)9-10(12)13-8-5-3-2-4-6-14(8)11(9)16/h2-6,12H2,1H3.
What are the key properties of 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 221.26 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 661993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).