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

C18H20N4O4S — CID 23848608

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

methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23848608) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23848608
• Molecular Formula: C18H20N4O4S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.12
• IUPAC Name: methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C18H20N4O4S/c1-8-12(17(23)26-4)13(9-5-6-10(24-2)11(7-9)25-3)14-15(19)21-18(27)22-16(14)20-8/h5-7,13H,1-4H3,(H4,19,20,21,22,27)
• InChIKey: HEMKMBDCDBCYSK-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 111.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23848608) is methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(=S)[nH]c(N)c2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is HEMKMBDCDBCYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-8-12(17(23)26-4)13(9-5-6-10(24-2)11(7-9)25-3)14-15(19)21-18(27)22-16(14)20-8/h5-7,13H,1-4H3,(H4,19,20,21,22,27).

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

methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23848608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).