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

C25H28ClFN4O3S — CID 4004758

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

2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4004758) has the molecular formula C25H28ClFN4O3S and a molecular weight of 519.04 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4004758
• Molecular Formula: C25H28ClFN4O3S
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(=S)NC(c2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C25H28ClFN4O3S/c1-5-31-15(4)21(23(32)34-13-14(2)3)22(30-25(31)35)16-6-8-17(9-7-16)28-24(33)29-18-10-11-20(27)19(26)12-18/h6-12,14,22H,5,13H2,1-4H3,(H,30,35)(H2,28,29,33)
• InChIKey: TZXQKZPUKYRLEV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	5.85
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 2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4004758) is 2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2)C(C(=O)OCC(C)C)=C1C.

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

The InChIKey is TZXQKZPUKYRLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3S/c1-5-31-15(4)21(23(32)34-13-14(2)3)22(30-25(31)35)16-6-8-17(9-7-16)28-24(33)29-18-10-11-20(27)19(26)12-18/h6-12,14,22H,5,13H2,1-4H3,(H,30,35)(H2,28,29,33).

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

2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 519.04 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4004758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).