N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

C₂₂H₂₅N₃O₅S — CID 2866779

About N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2866779) has the molecular formula C₂₂H₂₅N₃O₅S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 2866779
• Molecular Formula: C₂₂H₂₅N₃O₅S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.15
• IUPAC Name: N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2cc(OC)c(OC)cc2OC)cc1
• InChI: InChI=1S/C22H25N3O5S/c1-12-19(21(26)24-13-6-8-14(27-2)9-7-13)20(25-22(31)23-12)15-10-17(29-4)18(30-5)11-16(15)28-3/h6-11,20H,1-5H3,(H,24,26)(H2,23,25,31)
• InChIKey: TZGBIYGYQMWPOB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 90.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
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 N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2866779) is N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2cc(OC)c(OC)cc2OC)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is TZGBIYGYQMWPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-12-19(21(26)24-13-6-8-14(27-2)9-7-13)20(25-22(31)23-12)15-10-17(29-4)18(30-5)11-16(15)28-3/h6-11,20H,1-5H3,(H,24,26)(H2,23,25,31).

What are the key properties of N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?

N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2866779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2866779 — identifiers, structure, computed properties (public domain)

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