6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile

C11H13N3O — CID 13066355

IUPAC6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile
SMILESCC1CCCCc2ncc(C#N)c(=O)n21
InChIInChI=1S/C11H13N3O/c1-8-4-2-3-5-10-13-7-9(6-12)11(15)14(8)10/h7-8H,2-5H2,1H3
InChIKeyVZUNVLJIKRPCRP-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.40
Rot. Bonds

About 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile

6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile (PubChem CID 13066355) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile
PubChem CID13066355
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile
SMILESCC1CCCCc2ncc(C#N)c(=O)n21
InChIInChI=1S/C11H13N3O/c1-8-4-2-3-5-10-13-7-9(6-12)11(15)14(8)10/h7-8H,2-5H2,1H3
InChIKeyVZUNVLJIKRPCRP-UHFFFAOYSA-N
XLogP1.40
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile?
The IUPAC name of 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile (CID 13066355) is 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile is CC1CCCCc2ncc(C#N)c(=O)n21.
What is the InChIKey of 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile?
The InChIKey is VZUNVLJIKRPCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8-4-2-3-5-10-13-7-9(6-12)11(15)14(8)10/h7-8H,2-5H2,1H3.
What are the key properties of 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile?
6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile is sourced from PubChem (CID 13066355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).