methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H25N3O5S — CID 135892639

About methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135892639) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135892639
• Molecular Formula: C21H25N3O5S
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.15
• IUPAC Name: methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(OC)c(OC)c1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C21H25N3O5S/c1-6-9-30-21-23-18-17(19(25)24-21)16(15(11(2)22-18)20(26)29-5)12-7-8-13(27-3)14(10-12)28-4/h7-8,10,16H,6,9H2,1-5H3,(H2,22,23,24,25)
• InChIKey: ZBRVFGXKKVCFHF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135892639) is methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(OC)c(OC)c1)C(C(=O)OC)=C(C)N2.

What is the InChIKey of methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZBRVFGXKKVCFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-6-9-30-21-23-18-17(19(25)24-21)16(15(11(2)22-18)20(26)29-5)12-7-8-13(27-3)14(10-12)28-4/h7-8,10,16H,6,9H2,1-5H3,(H2,22,23,24,25).

What are the key properties of methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135892639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).