ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C29H38N4O3S — CID 4237771

About ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4237771) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4237771
• Molecular Formula: C29H38N4O3S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.27
• IUPAC Name: ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1
• InChI: InChI=1S/C29H38N4O3S/c1-8-33-19(7)24(27(34)36-9-2)25(32-29(33)37)20-12-10-13-21(16-20)30-28(35)31-26-22(17(3)4)14-11-15-23(26)18(5)6/h10-18,25H,8-9H2,1-7H3,(H,32,37)(H2,30,31,35)
• InChIKey: RZRHZCXVHXQHJM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	6.67
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 ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4237771) is ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1.

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

The InChIKey is RZRHZCXVHXQHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-8-33-19(7)24(27(34)36-9-2)25(32-29(33)37)20-12-10-13-21(16-20)30-28(35)31-26-22(17(3)4)14-11-15-23(26)18(5)6/h10-18,25H,8-9H2,1-7H3,(H,32,37)(H2,30,31,35).

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

ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 522.72 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4237771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).