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

C9H15N3O2 — CID 134116242

IUPAC2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate
SMILESNc1cc(=O)n2c(n1)CCCCC2.O
InChIInChI=1S/C9H13N3O.H2O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7;/h6H,1-5,10H2;1H2
InChIKeyXOQJCCGLENCANE-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.27
Rot. Bonds

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

2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate (PubChem CID 134116242) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate.

Molecular Properties

Compound Name2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate
PubChem CID134116242
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate
SMILESNc1cc(=O)n2c(n1)CCCCC2.O
InChIInChI=1S/C9H13N3O.H2O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7;/h6H,1-5,10H2;1H2
InChIKeyXOQJCCGLENCANE-UHFFFAOYSA-N
XLogP-0.27
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-7,8,9,10-tetrahydropyrimido[1,2-a]azepin-4(6H)-one
CID 718922
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 13149276
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
CID 70539716
4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
CID 91388837
2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 83819077
2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 83825055
2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 134116243
4-(azepan-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136957372
4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one
CID 137008979

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate?
The IUPAC name of 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate (CID 134116242) is 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate.
What is the SMILES notation for 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate?
The canonical SMILES for 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate is Nc1cc(=O)n2c(n1)CCCCC2.O.
What is the InChIKey of 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate?
The InChIKey is XOQJCCGLENCANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.H2O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7;/h6H,1-5,10H2;1H2.
What are the key properties of 2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate?
2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate has a molecular weight of 197.24 g/mol, XLogP of -0.27, 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;hydrate is sourced from PubChem (CID 134116242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).