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

C9H14N2O — CID 6424532

IUPAC3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one
SMILESO=C1CCN=C2CCCCCN12
InChIInChI=1S/C9H14N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h1-7H2
InChIKeyMFXCLTRGQMBJQX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.19
Rot. Bonds

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

3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one (PubChem CID 6424532) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one
PubChem CID6424532
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one
SMILESO=C1CCN=C2CCCCCN12
InChIInChI=1S/C9H14N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h1-7H2
InChIKeyMFXCLTRGQMBJQX-UHFFFAOYSA-N
XLogP1.19
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one (CID 6424532) is 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one is O=C1CCN=C2CCCCCN12.
What is the InChIKey of 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is MFXCLTRGQMBJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h1-7H2.
What are the key properties of 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one?
3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 6424532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).