ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C25H25N3O4S — CID 135720845

About ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135720845) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135720845
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SC)[nH]c(=O)c2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C25H25N3O4S/c1-4-31-24(30)19-15(2)26-22-21(23(29)28-25(27-22)33-3)20(19)17-11-8-12-18(13-17)32-14-16-9-6-5-7-10-16/h5-13,20H,4,14H2,1-3H3,(H2,26,27,28,29)
• InChIKey: MVNMSSVZBASIFL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135720845) is ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SC)[nH]c(=O)c2C1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is MVNMSSVZBASIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-31-24(30)19-15(2)26-22-21(23(29)28-25(27-22)33-3)20(19)17-11-8-12-18(13-17)32-14-16-9-6-5-7-10-16/h5-13,20H,4,14H2,1-3H3,(H2,26,27,28,29).

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

ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135720845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).