methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H19Cl3N2O3S — CID 124541420

About methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 124541420) has the molecular formula C25H19Cl3N2O3S and a molecular weight of 533.86 g/mol. Its IUPAC name is methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 124541420
• Molecular Formula: C25H19Cl3N2O3S
• Molecular Weight: 533.86 g/mol
• Exact Mass: 532.02
• IUPAC Name: methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C25H19Cl3N2O3S/c1-32-24(31)21-22(15-3-7-17(26)8-4-15)29-25(34)30-23(21)16-5-9-18(10-6-16)33-13-14-2-11-19(27)20(28)12-14/h2-12,23H,13H2,1H3,(H2,29,30,34)/t23-/m1/s1
• InChIKey: MZMBLTYSMXDGMT-HSZRJFAPSA-N
• XLogP: 6.33
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.86
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 124541420) is methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is MZMBLTYSMXDGMT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19Cl3N2O3S/c1-32-24(31)21-22(15-3-7-17(26)8-4-15)29-25(34)30-23(21)16-5-9-18(10-6-16)33-13-14-2-11-19(27)20(28)12-14/h2-12,23H,13H2,1H3,(H2,29,30,34)/t23-/m1/s1.

What are the key properties of methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 533.86 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 124541420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).