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

C26H31N3O3S — CID 92993246

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

2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92993246) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 92993246
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: 2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(=S)N[C@H](c2cccc(NC(=O)Cc3ccccc3)c2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C26H31N3O3S/c1-5-29-18(4)23(25(31)32-16-17(2)3)24(28-26(29)33)20-12-9-13-21(15-20)27-22(30)14-19-10-7-6-8-11-19/h6-13,15,17,24H,5,14,16H2,1-4H3,(H,27,30)(H,28,33)/t24-/m1/s1
• InChIKey: URMWCQGBTYPNLE-XMMPIXPASA-N
• XLogP: 4.59
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	4.59
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 2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 92993246) is 2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@H](c2cccc(NC(=O)Cc3ccccc3)c2)C(C(=O)OCC(C)C)=C1C.

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

The InChIKey is URMWCQGBTYPNLE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-5-29-18(4)23(25(31)32-16-17(2)3)24(28-26(29)33)20-12-9-13-21(15-20)27-22(30)14-19-10-7-6-8-11-19/h6-13,15,17,24H,5,14,16H2,1-4H3,(H,27,30)(H,28,33)/t24-/m1/s1.

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

2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92993246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).