methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C24H35N3O3S — CID 92517810

About methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92517810) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 92517810
• Molecular Formula: C24H35N3O3S
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.24
• IUPAC Name: methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(=S)N[C@@H](c2ccc(NC(=O)C[C@H](C)CC(C)(C)C)cc2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C24H35N3O3S/c1-8-27-16(3)20(22(29)30-7)21(26-23(27)31)17-9-11-18(12-10-17)25-19(28)13-15(2)14-24(4,5)6/h9-12,15,21H,8,13-14H2,1-7H3,(H,25,28)(H,26,31)/t15-,21-/m0/s1
• InChIKey: DAVPIZHDEMFZMU-BTYIYWSLSA-N
• XLogP: 4.79
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
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 methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 92517810) is methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](c2ccc(NC(=O)C[C@H](C)CC(C)(C)C)cc2)C(C(=O)OC)=C1C.

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

The InChIKey is DAVPIZHDEMFZMU-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-8-27-16(3)20(22(29)30-7)21(26-23(27)31)17-9-11-18(12-10-17)25-19(28)13-15(2)14-24(4,5)6/h9-12,15,21H,8,13-14H2,1-7H3,(H,25,28)(H,26,31)/t15-,21-/m0/s1.

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

methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 445.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92517810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).