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

C10H14N2O — CID 13066351

IUPAC3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCc1cnc2n(c1=O)CCCCC2
InChIInChI=1S/C10H14N2O/c1-8-7-11-9-5-3-2-4-6-12(9)10(8)13/h7H,2-6H2,1H3
InChIKeyROJAZTLKNUMEQI-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.28
Rot. Bonds

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

3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 13066351) 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-4-one.

Molecular Properties

Compound Name3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID13066351
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCc1cnc2n(c1=O)CCCCC2
InChIInChI=1S/C10H14N2O/c1-8-7-11-9-5-3-2-4-6-12(9)10(8)13/h7H,2-6H2,1H3
InChIKeyROJAZTLKNUMEQI-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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Related Compounds

3,6-Dimethyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 601212
4H-Pyrido[1,2-a]pyrimidin-4-one, 6,7,8,9-tetrahydro, 3-methyl
CID 529096
3-Carbamoyl-4-oxo-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine
CID 12210260
4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile
CID 13066350
3-Cyano-6-methyl-4-oxo-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine
CID 13066355
2-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carbonitrile
CID 13066357
3-Methyl-2-oxo-2,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine
CID 13066358
2-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide
CID 13066359
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 13149276
3,6-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 20438513
3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrochloride
CID 20488277
(6R)-3,6-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 58681908

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 13066351) is 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is Cc1cnc2n(c1=O)CCCCC2.
What is the InChIKey of 3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is ROJAZTLKNUMEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8-7-11-9-5-3-2-4-6-12(9)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-4-one?
3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-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-4-one is sourced from PubChem (CID 13066351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).