methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate

C21H27N3O6S — CID 54612847

About methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 54612847) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 54612847
• Molecular Formula: C21H27N3O6S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.16
• IUPAC Name: methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)NC1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C21H27N3O6S/c1-11-16(19(25)24-8-6-7-13(24)20(26)30-5)17(23-21(31)22-11)12-9-14(27-2)18(29-4)15(10-12)28-3/h9-10,13,17H,6-8H2,1-5H3,(H2,22,23,31)/t13-,17?/m0/s1
• InChIKey: QMEFQPSMNMTADZ-CWQZNGJJSA-N
• XLogP: 1.67
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate (CID 54612847) is methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)NC1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is QMEFQPSMNMTADZ-CWQZNGJJSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-11-16(19(25)24-8-6-7-13(24)20(26)30-5)17(23-21(31)22-11)12-9-14(27-2)18(29-4)15(10-12)28-3/h9-10,13,17H,6-8H2,1-5H3,(H2,22,23,31)/t13-,17?/m0/s1.

What are the key properties of methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54612847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).