2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C31H33N3O3S — CID 93101689

About 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93101689) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93101689
• Molecular Formula: C31H33N3O3S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)NC(=S)N1C
• InChI: InChI=1S/C31H33N3O3S/c1-20(2)19-37-30(36)26-21(3)34(4)31(38)33-28(26)24-16-11-17-25(18-24)32-29(35)27(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-18,20,27-28H,19H2,1-4H3,(H,32,35)(H,33,38)/t28-/m0/s1
• InChIKey: HVUBKTYLCIOZDG-NDEPHWFRSA-N
• XLogP: 5.79
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.79
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 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 93101689) is 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)NC(=S)N1C.

What is the InChIKey of 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is HVUBKTYLCIOZDG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-20(2)19-37-30(36)26-21(3)34(4)31(38)33-28(26)24-16-11-17-25(18-24)32-29(35)27(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-18,20,27-28H,19H2,1-4H3,(H,32,35)(H,33,38)/t28-/m0/s1.

What are the key properties of 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 527.69 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93101689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).