methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C22H22F2N2O4S — CID 25354816

About methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25354816) has the molecular formula C22H22F2N2O4S and a molecular weight of 448.49 g/mol. Its IUPAC name is methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 25354816
• Molecular Formula: C22H22F2N2O4S
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.13
• IUPAC Name: methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccc(OC(F)F)c(OC)c1
• InChI: InChI=1S/C22H22F2N2O4S/c1-12-6-5-7-15(10-12)26-13(2)18(20(27)29-4)19(25-22(26)31)14-8-9-16(30-21(23)24)17(11-14)28-3/h5-11,19,21H,1-4H3,(H,25,31)/t19-/m0/s1
• InChIKey: NAFFZABAXJMHNB-IBGZPJMESA-N
• XLogP: 4.49
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 25354816) is methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1ccc(OC(F)F)c(OC)c1.

What is the InChIKey of methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is NAFFZABAXJMHNB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22F2N2O4S/c1-12-6-5-7-15(10-12)26-13(2)18(20(27)29-4)19(25-22(26)31)14-8-9-16(30-21(23)24)17(11-14)28-3/h5-11,19,21H,1-4H3,(H,25,31)/t19-/m0/s1.

What are the key properties of methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25354816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).