[(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate

C26H27BrN6O2S — CID 156899066

About [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate

[(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate (PubChem CID 156899066) has the molecular formula C26H27BrN6O2S and a molecular weight of 567.51 g/mol. Its IUPAC name is [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate.

Molecular Properties

• Compound Name: [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate
• PubChem CID: 156899066
• Molecular Formula: C26H27BrN6O2S
• Molecular Weight: 567.51 g/mol
• Exact Mass: 566.11
• IUPAC Name: [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate
• SMILES: CC/C(C)=C/S/C(=N\C)NC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1ccccc1Br
• InChI: InChI=1S/C26H27BrN6O2S/c1-5-15(2)14-36-26(28-4)32-23(34)21-16(3)29-24(31-22(21)17-10-6-7-11-18(17)27)33-25-30-19-12-8-9-13-20(19)35-25/h6-14,22H,5H2,1-4H3,(H,28,32,34)(H2,29,30,31,33)/b15-14+
• InChIKey: TVVBAODVLSPUOT-CCEZHUSRSA-N
• XLogP: 6.13
• TPSA: 103.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate?

The IUPAC name of [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate (CID 156899066) is [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate.

What is the SMILES notation for [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate?

The canonical SMILES for [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate is CC/C(C)=C/S/C(=N\C)NC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1ccccc1Br.

What is the InChIKey of [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate?

The InChIKey is TVVBAODVLSPUOT-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H27BrN6O2S/c1-5-15(2)14-36-26(28-4)32-23(34)21-16(3)29-24(31-22(21)17-10-6-7-11-18(17)27)33-25-30-19-12-8-9-13-20(19)35-25/h6-14,22H,5H2,1-4H3,(H,28,32,34)(H2,29,30,31,33)/b15-14+.

What are the key properties of [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate?

[(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate has a molecular weight of 567.51 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 156899066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).