6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C23H22N4O2S — CID 118271333

IUPAC6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(Cn2ccc3nc(SC)nc(Nc4cccc(C)c4)c3c2=O)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-5-4-6-17(13-15)24-21-20-19(25-23(26-21)30-3)11-12-27(22(20)28)14-16-7-9-18(29-2)10-8-16/h4-13H,14H2,1-3H3,(H,24,25,26)
InChIKeyXEKCYCIPYPDARZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.62
Rot. Bonds6

About 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 118271333) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
PubChem CID118271333
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(Cn2ccc3nc(SC)nc(Nc4cccc(C)c4)c3c2=O)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-5-4-6-17(13-15)24-21-20-19(25-23(26-21)30-3)11-12-27(22(20)28)14-16-7-9-18(29-2)10-8-16/h4-13H,14H2,1-3H3,(H,24,25,26)
InChIKeyXEKCYCIPYPDARZ-UHFFFAOYSA-N
XLogP4.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 118271333) is 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is COc1ccc(Cn2ccc3nc(SC)nc(Nc4cccc(C)c4)c3c2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is XEKCYCIPYPDARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-5-4-6-17(13-15)24-21-20-19(25-23(26-21)30-3)11-12-27(22(20)28)14-16-7-9-18(29-2)10-8-16/h4-13H,14H2,1-3H3,(H,24,25,26).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 418.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 118271333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).