propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C25H30N4O5S — CID 92518068

About propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92518068) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 92518068
• Molecular Formula: C25H30N4O5S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.19
• IUPAC Name: propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COc1ccc(NC(=O)Nc2cccc([C@H]3NC(=S)N(C)C(C)=C3C(=O)OC(C)C)c2)c(OC)c1
• InChI: InChI=1S/C25H30N4O5S/c1-14(2)34-23(30)21-15(3)29(4)25(35)28-22(21)16-8-7-9-17(12-16)26-24(31)27-19-11-10-18(32-5)13-20(19)33-6/h7-14,22H,1-6H3,(H,28,35)(H2,26,27,31)/t22-/m1/s1
• InChIKey: GLSJXVMPJLRYLC-JOCHJYFZSA-N
• XLogP: 4.43
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 92518068) is propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COc1ccc(NC(=O)Nc2cccc([C@H]3NC(=S)N(C)C(C)=C3C(=O)OC(C)C)c2)c(OC)c1.

What is the InChIKey of propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is GLSJXVMPJLRYLC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-14(2)34-23(30)21-15(3)29(4)25(35)28-22(21)16-8-7-9-17(12-16)26-24(31)27-19-11-10-18(32-5)13-20(19)33-6/h7-14,22H,1-6H3,(H,28,35)(H2,26,27,31)/t22-/m1/s1.

What are the key properties of propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92518068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).