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

C16H15ClN4O2S — CID 23800259

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

methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23800259) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23800259
• Molecular Formula: C16H15ClN4O2S
• Molecular Weight: 362.84 g/mol
• Exact Mass: 362.06
• IUPAC Name: methyl 4-amino-5-(3-chlorophenyl)-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)c2C1c1cccc(Cl)c1
• InChI: InChI=1S/C16H15ClN4O2S/c1-7-10(15(22)23-2)11(8-4-3-5-9(17)6-8)12-13(18)20-16(24)21-14(12)19-7/h3-6,11H,1-2H3,(H4,18,19,20,21,24)
• InChIKey: BXQROZBOANQBHI-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 93.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.84
LogP ≤ 5	3.38
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 methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23800259) is methyl 4-amino-5-(3-chlorophenyl)-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-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 4-amino-5-(3-chlorophenyl)-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)c2C1c1cccc(Cl)c1.

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

The InChIKey is BXQROZBOANQBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-7-10(15(22)23-2)11(8-4-3-5-9(17)6-8)12-13(18)20-16(24)21-14(12)19-7/h3-6,11H,1-2H3,(H4,18,19,20,21,24).

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

methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 362.84 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).