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

C25H29FN4O3S — CID 92518008

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

2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92518008) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 92518008
• Molecular Formula: C25H29FN4O3S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.19
• IUPAC Name: 2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(=S)N[C@@H](c2ccc(NC(=O)Nc3ccccc3F)cc2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C25H29FN4O3S/c1-5-30-16(4)21(23(31)33-14-15(2)3)22(29-25(30)34)17-10-12-18(13-11-17)27-24(32)28-20-9-7-6-8-19(20)26/h6-13,15,22H,5,14H2,1-4H3,(H,29,34)(H2,27,28,32)/t22-/m0/s1
• InChIKey: HVRGYUNCCFJGEE-QFIPXVFZSA-N
• XLogP: 5.19
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.19
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 (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 92518008) is 2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](c2ccc(NC(=O)Nc3ccccc3F)cc2)C(C(=O)OCC(C)C)=C1C.

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

The InChIKey is HVRGYUNCCFJGEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-5-30-16(4)21(23(31)33-14-15(2)3)22(29-25(30)34)17-10-12-18(13-11-17)27-24(32)28-20-9-7-6-8-19(20)26/h6-13,15,22H,5,14H2,1-4H3,(H,29,34)(H2,27,28,32)/t22-/m0/s1.

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

2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92518008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).