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

C18H13Cl2N3O2S — CID 134183525

IUPAC6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCOCC#Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(SC)nc12
InChIInChI=1S/C18H13Cl2N3O2S/c1-25-8-4-5-11-10-23(16-13(19)6-3-7-14(16)20)17(24)12-9-21-18(26-2)22-15(11)12/h3,6-7,9-10H,8H2,1-2H3
InChIKeyNRCSMEDMWBTYHJ-UHFFFAOYSA-N
MW406.29 g/mol
LogP3.81
Rot. Bonds3

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

6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 134183525) has the molecular formula C18H13Cl2N3O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
PubChem CID134183525
Molecular FormulaC18H13Cl2N3O2S
Molecular Weight406.29 g/mol
Exact Mass405.01
IUPAC Name6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCOCC#Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(SC)nc12
InChIInChI=1S/C18H13Cl2N3O2S/c1-25-8-4-5-11-10-23(16-13(19)6-3-7-14(16)20)17(24)12-9-21-18(26-2)22-15(11)12/h3,6-7,9-10H,8H2,1-2H3
InChIKeyNRCSMEDMWBTYHJ-UHFFFAOYSA-N
XLogP3.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 53.81
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-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 134183525) is 6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is COCC#Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(SC)nc12.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is NRCSMEDMWBTYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S/c1-25-8-4-5-11-10-23(16-13(19)6-3-7-14(16)20)17(24)12-9-21-18(26-2)22-15(11)12/h3,6-7,9-10H,8H2,1-2H3.
What are the key properties of 6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 406.29 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-(3-methoxyprop-1-ynyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 134183525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).