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

C20H23N3O3S — CID 136761998

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

methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 136761998) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 136761998
• Molecular Formula: C20H23N3O3S
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.15
• IUPAC Name: methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C)c1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C20H23N3O3S/c1-5-9-27-20-22-17-16(18(24)23-20)15(13-8-6-7-11(2)10-13)14(12(3)21-17)19(25)26-4/h6-8,10,15H,5,9H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1
• InChIKey: XRGCUGFUMVDGCL-HNNXBMFYSA-N
• XLogP: 3.58
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 136761998) is methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C)c1)C(C(=O)OC)=C(C)N2.

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

The InChIKey is XRGCUGFUMVDGCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-5-9-27-20-22-17-16(18(24)23-20)15(13-8-6-7-11(2)10-13)14(12(3)21-17)19(25)26-4/h6-8,10,15H,5,9H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1.

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

methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 136761998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).