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

C10H14N2O — CID 13066358

IUPAC3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
SMILESCc1cn2c(nc1=O)CCCCC2
InChIInChI=1S/C10H14N2O/c1-8-7-12-6-4-2-3-5-9(12)11-10(8)13/h7H,2-6H2,1H3
InChIKeyYPXKMRJMLFHFEU-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.28
Rot. Bonds

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

3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one (PubChem CID 13066358) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one.

Molecular Properties

Compound Name3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
PubChem CID13066358
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
SMILESCc1cn2c(nc1=O)CCCCC2
InChIInChI=1S/C10H14N2O/c1-8-7-12-6-4-2-3-5-9(12)11-10(8)13/h7H,2-6H2,1H3
InChIKeyYPXKMRJMLFHFEU-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
The IUPAC name of 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one (CID 13066358) is 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one.
What is the SMILES notation for 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
The canonical SMILES for 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one is Cc1cn2c(nc1=O)CCCCC2.
What is the InChIKey of 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
The InChIKey is YPXKMRJMLFHFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8-7-12-6-4-2-3-5-9(12)11-10(8)13/h7H,2-6H2,1H3.
What are the key properties of 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one has a molecular weight of 178.24 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one is sourced from PubChem (CID 13066358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).