methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H20ClFN2O5S — CID 41464567

About methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 41464567) has the molecular formula C21H20ClFN2O5S and a molecular weight of 466.92 g/mol. Its IUPAC name is methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 41464567
• Molecular Formula: C21H20ClFN2O5S
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.08
• IUPAC Name: methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cc(OC)c(O)c(OC)c1
• InChI: InChI=1S/C21H20ClFN2O5S/c1-10-17(20(27)30-4)18(11-7-15(28-2)19(26)16(8-11)29-3)24-21(31)25(10)12-5-6-14(23)13(22)9-12/h5-9,18,26H,1-4H3,(H,24,31)/t18-/m1/s1
• InChIKey: ACBJCCIPALOMGO-GOSISDBHSA-N
• XLogP: 4.08
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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 (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 41464567) is methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cc(OC)c(O)c(OC)c1.

What is the InChIKey of methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is ACBJCCIPALOMGO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClFN2O5S/c1-10-17(20(27)30-4)18(11-7-15(28-2)19(26)16(8-11)29-3)24-21(31)25(10)12-5-6-14(23)13(22)9-12/h5-9,18,26H,1-4H3,(H,24,31)/t18-/m1/s1.

What are the key properties of methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 466.92 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 41464567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).