6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one

C15H19N3O2S — CID 74361542

IUPAC6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CN1CCC2NC(=S)NC(=O)C2C1
InChIInChI=1S/C15H19N3O2S/c1-20-13-5-3-2-4-10(13)8-18-7-6-12-11(9-18)14(19)17-15(21)16-12/h2-5,11-12H,6-9H2,1H3,(H2,16,17,19,21)
InChIKeyNMVQGTSQHCGXQE-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.89
Rot. Bonds3

About 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 74361542) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID74361542
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CN1CCC2NC(=S)NC(=O)C2C1
InChIInChI=1S/C15H19N3O2S/c1-20-13-5-3-2-4-10(13)8-18-7-6-12-11(9-18)14(19)17-15(21)16-12/h2-5,11-12H,6-9H2,1H3,(H2,16,17,19,21)
InChIKeyNMVQGTSQHCGXQE-UHFFFAOYSA-N
XLogP0.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 75683798
(3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 146109464
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
N-(2,4-difluorophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 75118750
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
(3R)-1-[(2-methoxyphenyl)methyl]-3-methylpiperazine
CID 95443854
3-benzhydryl-1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 69056339
(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854011
(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98896503

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one (CID 74361542) is 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1CN1CCC2NC(=S)NC(=O)C2C1.
What is the InChIKey of 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NMVQGTSQHCGXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-20-13-5-3-2-4-10(13)8-18-7-6-12-11(9-18)14(19)17-15(21)16-12/h2-5,11-12H,6-9H2,1H3,(H2,16,17,19,21).
What are the key properties of 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 305.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 74361542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).