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

C20H21N3O4S — CID 136886818

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

methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 136886818) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 136886818
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C20H21N3O4S/c1-5-10-28-20-22-17-16(18(24)23-20)15(12-6-8-13(26-3)9-7-12)14(11(2)21-17)19(25)27-4/h5-9,15H,1,10H2,2-4H3,(H2,21,22,23,24)/t15-/m0/s1
• InChIKey: RELRXULTOKMTNR-HNNXBMFYSA-N
• XLogP: 3.06
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 136886818) is methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N2.

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

The InChIKey is RELRXULTOKMTNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-5-10-28-20-22-17-16(18(24)23-20)15(12-6-8-13(26-3)9-7-12)14(11(2)21-17)19(25)27-4/h5-9,15H,1,10H2,2-4H3,(H2,21,22,23,24)/t15-/m0/s1.

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

methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(4-methoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 136886818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).