propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C27H33N3O4S — CID 4282288

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

propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4282288) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4282288
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCOc1ccc(C(=O)Nc2ccc(C3NC(=S)N(C)C(C)=C3C(=O)OC(C)C)cc2)cc1
• InChI: InChI=1S/C27H33N3O4S/c1-6-7-16-33-22-14-10-20(11-15-22)25(31)28-21-12-8-19(9-13-21)24-23(26(32)34-17(2)3)18(4)30(5)27(35)29-24/h8-15,17,24H,6-7,16H2,1-5H3,(H,28,31)(H,29,35)
• InChIKey: CWJDZMCXQMIEKV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4282288) is propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCCCOc1ccc(C(=O)Nc2ccc(C3NC(=S)N(C)C(C)=C3C(=O)OC(C)C)cc2)cc1.

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

The InChIKey is CWJDZMCXQMIEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-6-7-16-33-22-14-10-20(11-15-22)25(31)28-21-12-8-19(9-13-21)24-23(26(32)34-17(2)3)18(4)30(5)27(35)29-24/h8-15,17,24H,6-7,16H2,1-5H3,(H,28,31)(H,29,35).

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

propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4282288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).