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

C₁₉H₁₈BrN₃O₂S — CID 2866257

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

4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2866257) has the molecular formula C₁₉H₁₈BrN₃O₂S and a molecular weight of 432.34 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 2866257
• Molecular Formula: C₁₉H₁₈BrN₃O₂S
• Molecular Weight: 432.34 g/mol
• Exact Mass: 431.03
• IUPAC Name: 4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C19H18BrN3O2S/c1-11-16(18(24)22-14-6-8-15(25-2)9-7-14)17(23-19(26)21-11)12-4-3-5-13(20)10-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,26)
• InChIKey: CXQJRIIQGOKTDS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.34
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2866257) is 4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2cccc(Br)c2)cc1.

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

The InChIKey is CXQJRIIQGOKTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-11-16(18(24)22-14-6-8-15(25-2)9-7-14)17(23-19(26)21-11)12-4-3-5-13(20)10-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,26).

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

4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 432.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2866257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2866257 — identifiers, structure, computed properties (public domain)

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