ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate

C30H28N3O5P — CID 71769627

About ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71769627) has the molecular formula C30H28N3O5P and a molecular weight of 541.54 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 71769627
• Molecular Formula: C30H28N3O5P
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.18
• IUPAC Name: ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C30H28N3O5P/c1-4-38-29(36)23-24-26(32(2)30(37)33(3)28(24)35)31-27(34)25(23)39(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19,23H,4H2,1-3H3,(H,31,34)
• InChIKey: VFIFRFUOEXVUFJ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 99.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate (CID 71769627) is ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)C1C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Nc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is VFIFRFUOEXVUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N3O5P/c1-4-38-29(36)23-24-26(32(2)30(37)33(3)28(24)35)31-27(34)25(23)39(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19,23H,4H2,1-3H3,(H,31,34).

What are the key properties of ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate?

ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 541.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71769627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).