5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C15H15N3O4S — CID 166937622

IUPAC5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1O
InChIInChI=1S/C15H15N3O4S/c1-22-10-4-3-7(5-9(10)19)8-6-11(20)16-13-12(8)14(21)18-15(17-13)23-2/h3-5,8,19H,6H2,1-2H3,(H2,16,17,18,20,21)
InChIKeyPITJZOGLUSLAOP-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.68
Rot. Bonds3

About 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 166937622) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID166937622
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1O
InChIInChI=1S/C15H15N3O4S/c1-22-10-4-3-7(5-9(10)19)8-6-11(20)16-13-12(8)14(21)18-15(17-13)23-2/h3-5,8,19H,6H2,1-2H3,(H2,16,17,18,20,21)
InChIKeyPITJZOGLUSLAOP-UHFFFAOYSA-N
XLogP1.68
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 166937622) is 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1O.
What is the InChIKey of 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is PITJZOGLUSLAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-22-10-4-3-7(5-9(10)19)8-6-11(20)16-13-12(8)14(21)18-15(17-13)23-2/h3-5,8,19H,6H2,1-2H3,(H2,16,17,18,20,21).
What are the key properties of 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 333.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 166937622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).