ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H25BrN4O3S — CID 4005428

About ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4005428) has the molecular formula C23H25BrN4O3S and a molecular weight of 517.45 g/mol. Its IUPAC name is ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4005428
• Molecular Formula: C23H25BrN4O3S
• Molecular Weight: 517.45 g/mol
• Exact Mass: 516.08
• IUPAC Name: ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C23H25BrN4O3S/c1-4-28-14(3)19(21(29)31-5-2)20(27-23(28)32)15-6-10-17(11-7-15)25-22(30)26-18-12-8-16(24)9-13-18/h6-13,20H,4-5H2,1-3H3,(H,27,32)(H2,25,26,30)
• InChIKey: NJLHKXCROYAAGO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4005428) is ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1.

What is the InChIKey of ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is NJLHKXCROYAAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3S/c1-4-28-14(3)19(21(29)31-5-2)20(27-23(28)32)15-6-10-17(11-7-15)25-22(30)26-18-12-8-16(24)9-13-18/h6-13,20H,4-5H2,1-3H3,(H,27,32)(H2,25,26,30).

What are the key properties of ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 517.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4005428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).