2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

C19H18N2O3S — CID 7681388

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3ccc4c(c3)OCCCO4)cc(=O)n2c1
InChIInChI=1S/C19H18N2O3S/c1-13-3-6-18-20-14(9-19(22)21(18)11-13)12-25-15-4-5-16-17(10-15)24-8-2-7-23-16/h3-6,9-11H,2,7-8,12H2,1H3
InChIKeyBJNARYWZQSWNAH-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.46
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 7681388) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID7681388
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3ccc4c(c3)OCCCO4)cc(=O)n2c1
InChIInChI=1S/C19H18N2O3S/c1-13-3-6-18-20-14(9-19(22)21(18)11-13)12-25-15-4-5-16-17(10-15)24-8-2-7-23-16/h3-6,9-11H,2,7-8,12H2,1H3
InChIKeyBJNARYWZQSWNAH-UHFFFAOYSA-N
XLogP3.46
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43298988
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 51727473
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]imidazolidine-2,4-dione
CID 24618771
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16611538
7-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7556695
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 82355851
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7458078
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46688797
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-(4-methylphenyl)-1,3-oxazole
CID 33220895
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 9126858

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 7681388) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3ccc4c(c3)OCCCO4)cc(=O)n2c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BJNARYWZQSWNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-3-6-18-20-14(9-19(22)21(18)11-13)12-25-15-4-5-16-17(10-15)24-8-2-7-23-16/h3-6,9-11H,2,7-8,12H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 354.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 7681388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).