2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

C15H17N3OS — CID 136941025

IUPAC2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccccc1SCc1nc2c(c(=O)[nH]1)CNCC2
InChIInChI=1S/C15H17N3OS/c1-10-4-2-3-5-13(10)20-9-14-17-12-6-7-16-8-11(12)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19)
InChIKeyBSNYKRPPVUAZLT-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.02
Rot. Bonds3

About 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 136941025) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID136941025
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccccc1SCc1nc2c(c(=O)[nH]1)CNCC2
InChIInChI=1S/C15H17N3OS/c1-10-4-2-3-5-13(10)20-9-14-17-12-6-7-16-8-11(12)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19)
InChIKeyBSNYKRPPVUAZLT-UHFFFAOYSA-N
XLogP2.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941208
2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941477
2-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136924665
2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941290
5-ethyl-4-hydroxy-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66094453
2-(cyclopentylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136992265
5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66315338
2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137011436
2-[(4-chlorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941319
2-[(3-fluorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941386
2-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135850609
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136673905

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (CID 136941025) is 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is Cc1ccccc1SCc1nc2c(c(=O)[nH]1)CNCC2.
What is the InChIKey of 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BSNYKRPPVUAZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10-4-2-3-5-13(10)20-9-14-17-12-6-7-16-8-11(12)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19).
What are the key properties of 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 287.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136941025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).