methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate

C17H19N3O2S — CID 86695858

IUPACmethyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1ccc(C)c(N2CCc3nc(SC)ncc3C2)c1
InChIInChI=1S/C17H19N3O2S/c1-11-4-5-12(16(21)22-2)8-15(11)20-7-6-14-13(10-20)9-18-17(19-14)23-3/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyLQAPZBZPVJMTGS-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.86
Rot. Bonds3

About methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate

methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate (PubChem CID 86695858) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
PubChem CID86695858
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Namemethyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1ccc(C)c(N2CCc3nc(SC)ncc3C2)c1
InChIInChI=1S/C17H19N3O2S/c1-11-4-5-12(16(21)22-2)8-15(11)20-7-6-14-13(10-20)9-18-17(19-14)23-3/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyLQAPZBZPVJMTGS-UHFFFAOYSA-N
XLogP2.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The IUPAC name of methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate (CID 86695858) is methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate is COC(=O)c1ccc(C)c(N2CCc3nc(SC)ncc3C2)c1.
What is the InChIKey of methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The InChIKey is LQAPZBZPVJMTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-4-5-12(16(21)22-2)8-15(11)20-7-6-14-13(10-20)9-18-17(19-14)23-3/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate has a molecular weight of 329.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 86695858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).