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

C9H12N2O — CID 70539716

IUPAC7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
SMILESO=c1ccn2c(n1)CCCCC2
InChIInChI=1S/C9H12N2O/c12-9-5-7-11-6-3-1-2-4-8(11)10-9/h5,7H,1-4,6H2
InChIKeyKGQFGKWHZTVESK-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.97
Rot. Bonds

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

7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one (PubChem CID 70539716) 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-2-one.

Molecular Properties

Compound Name7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
PubChem CID70539716
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
SMILESO=c1ccn2c(n1)CCCCC2
InChIInChI=1S/C9H12N2O/c12-9-5-7-11-6-3-1-2-4-8(11)10-9/h5,7H,1-4,6H2
InChIKeyKGQFGKWHZTVESK-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-2-one?
The IUPAC name of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one (CID 70539716) is 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one.
What is the SMILES notation for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
The canonical SMILES for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one is O=c1ccn2c(n1)CCCCC2.
What is the InChIKey of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
The InChIKey is KGQFGKWHZTVESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-9-5-7-11-6-3-1-2-4-8(11)10-9/h5,7H,1-4,6H2.
What are the key properties of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-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-2-one is sourced from PubChem (CID 70539716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).