prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C22H23N3O6 — CID 41092565

About prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 41092565) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 41092565
• Molecular Formula: C22H23N3O6
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C22H23N3O6/c1-6-11-31-21(28)15-12(2)23-18-17(19(26)25(4)22(29)24(18)3)16(15)13-7-9-14(10-8-13)20(27)30-5/h6-10,16,23H,1,11H2,2-5H3/t16-/m1/s1
• InChIKey: VDDBDKFABJMYRU-MRXNPFEDSA-N
• XLogP: 1.43
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 41092565) is prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(=O)OC)cc1.

What is the InChIKey of prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is VDDBDKFABJMYRU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-6-11-31-21(28)15-12(2)23-18-17(19(26)25(4)22(29)24(18)3)16(15)13-7-9-14(10-8-13)20(27)30-5/h6-10,16,23H,1,11H2,2-5H3/t16-/m1/s1.

What are the key properties of prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 41092565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).