6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C19H16ClN3O2S — CID 142621542

IUPAC6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCOCC#Cc1cn(-c2c(C)cccc2Cl)c(=O)c2cnc(SC)nc12
InChIInChI=1S/C19H16ClN3O2S/c1-12-6-4-8-15(20)17(12)23-11-13(7-5-9-25-2)16-14(18(23)24)10-21-19(22-16)26-3/h4,6,8,10-11H,9H2,1-3H3
InChIKeyOVPHTSQTKQYGFF-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.46
Rot. Bonds3

About 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 142621542) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
PubChem CID142621542
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCOCC#Cc1cn(-c2c(C)cccc2Cl)c(=O)c2cnc(SC)nc12
InChIInChI=1S/C19H16ClN3O2S/c1-12-6-4-8-15(20)17(12)23-11-13(7-5-9-25-2)16-14(18(23)24)10-21-19(22-16)26-3/h4,6,8,10-11H,9H2,1-3H3
InChIKeyOVPHTSQTKQYGFF-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 142621542) is 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is COCC#Cc1cn(-c2c(C)cccc2Cl)c(=O)c2cnc(SC)nc12.
What is the InChIKey of 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is OVPHTSQTKQYGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-12-6-4-8-15(20)17(12)23-11-13(7-5-9-25-2)16-14(18(23)24)10-21-19(22-16)26-3/h4,6,8,10-11H,9H2,1-3H3.
What are the key properties of 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 385.88 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 6-(2-chloro-6-methylphenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 142621542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).