prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C20H21N3O6 — CID 40579899

About prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40579899) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 40579899
• Molecular Formula: C20H21N3O6
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.14
• IUPAC Name: prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H21N3O6/c1-5-8-29-19(25)14-10(2)21-17-16(18(24)23-20(26)22-17)15(14)12-9-11(27-3)6-7-13(12)28-4/h5-7,9,15H,1,8H2,2-4H3,(H3,21,22,23,24,26)/t15-/m1/s1
• InChIKey: KCRZYCQXBFGIAK-OAHLLOKOSA-N
• XLogP: 1.64
• TPSA: 122.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
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 prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 40579899) is prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is KCRZYCQXBFGIAK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-5-8-29-19(25)14-10(2)21-17-16(18(24)23-20(26)22-17)15(14)12-9-11(27-3)6-7-13(12)28-4/h5-7,9,15H,1,8H2,2-4H3,(H3,21,22,23,24,26)/t15-/m1/s1.

What are the key properties of prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40579899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).