methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate

C24H26ClN3O5S — CID 2962623

About methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate

methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 2962623) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
• PubChem CID: 2962623
• Molecular Formula: C24H26ClN3O5S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.13
• IUPAC Name: methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
• SMILES: CCCOc1c(OC)cc(Cl)cc1C1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C24H26ClN3O5S/c1-5-10-33-21-16(11-14(25)12-18(21)31-3)20-19(13(2)26-24(34)28-20)22(29)27-17-9-7-6-8-15(17)23(30)32-4/h6-9,11-12,20H,5,10H2,1-4H3,(H,27,29)(H2,26,28,34)
• InChIKey: NNQLJMMBWJXYTF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	4.36
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 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (CID 2962623) is methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is CCCOc1c(OC)cc(Cl)cc1C1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The InChIKey is NNQLJMMBWJXYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-5-10-33-21-16(11-14(25)12-18(21)31-3)20-19(13(2)26-24(34)28-20)22(29)27-17-9-7-6-8-15(17)23(30)32-4/h6-9,11-12,20H,5,10H2,1-4H3,(H,27,29)(H2,26,28,34).

What are the key properties of methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 504.01 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2962623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).