benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C23H22N4O2S — CID 23912232

About benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23912232) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23912232
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)c2c(nc(=S)[nH]c2N)N1
• InChI: InChI=1S/C23H22N4O2S/c1-13-8-10-16(11-9-13)18-17(22(28)29-12-15-6-4-3-5-7-15)14(2)25-21-19(18)20(24)26-23(30)27-21/h3-11,18H,12H2,1-2H3,(H4,24,25,26,27,30)
• InChIKey: JBNUUYCEMFZQHV-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 93.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23912232) is benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)c2c(nc(=S)[nH]c2N)N1.

What is the InChIKey of benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is JBNUUYCEMFZQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-13-8-10-16(11-9-13)18-17(22(28)29-12-15-6-4-3-5-7-15)14(2)25-21-19(18)20(24)26-23(30)27-21/h3-11,18H,12H2,1-2H3,(H4,24,25,26,27,30).

What are the key properties of benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23912232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).