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

C9H12N2O — CID 13149276

IUPAC7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1ccnc2n1CCCCC2
InChIInChI=1S/C9H12N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h5-6H,1-4,7H2
InChIKeyUUQLOAPMNRJSDE-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.97
Rot. Bonds

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

7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 13149276) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID13149276
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1ccnc2n1CCCCC2
InChIInChI=1S/C9H12N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h5-6H,1-4,7H2
InChIKeyUUQLOAPMNRJSDE-UHFFFAOYSA-N
XLogP0.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 13149276) is 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is O=c1ccnc2n1CCCCC2.
What is the InChIKey of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is UUQLOAPMNRJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h5-6H,1-4,7H2.
What are the key properties of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 164.21 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 13149276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).