methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H18ClFN2O5S — CID 42935286

About methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42935286) has the molecular formula C21H18ClFN2O5S and a molecular weight of 464.90 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42935286
• Molecular Formula: C21H18ClFN2O5S
• Molecular Weight: 464.90 g/mol
• Exact Mass: 464.06
• IUPAC Name: methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)NC1c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C21H18ClFN2O5S/c1-10-17(20(26)28-3)18(11-6-15(27-2)19-16(7-11)29-9-30-19)24-21(31)25(10)12-4-5-14(23)13(22)8-12/h4-8,18H,9H2,1-3H3,(H,24,31)
• InChIKey: XKCRJLCVJAKXBX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.90
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
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 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42935286) is methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)NC1c1cc(OC)c2c(c1)OCO2.

What is the InChIKey of methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is XKCRJLCVJAKXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O5S/c1-10-17(20(26)28-3)18(11-6-15(27-2)19-16(7-11)29-9-30-19)24-21(31)25(10)12-4-5-14(23)13(22)8-12/h4-8,18H,9H2,1-3H3,(H,24,31).

What are the key properties of methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 464.90 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42935286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).