methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

C22H26N4O4S — CID 42935310

About methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (PubChem CID 42935310) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
• PubChem CID: 42935310
• Molecular Formula: C22H26N4O4S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
• SMILES: COC(=O)c1ccc(C2NC(=S)N(CC(C)C)C(C)=C2C(=O)Nc2cc(C)on2)cc1
• InChI: InChI=1S/C22H26N4O4S/c1-12(2)11-26-14(4)18(20(27)23-17-10-13(3)30-25-17)19(24-22(26)31)15-6-8-16(9-7-15)21(28)29-5/h6-10,12,19H,11H2,1-5H3,(H,24,31)(H,23,25,27)
• InChIKey: OFYNTQGAZWBILL-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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 methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?

The IUPAC name of methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (CID 42935310) is methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.

What is the SMILES notation for methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?

The canonical SMILES for methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is COC(=O)c1ccc(C2NC(=S)N(CC(C)C)C(C)=C2C(=O)Nc2cc(C)on2)cc1.

What is the InChIKey of methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?

The InChIKey is OFYNTQGAZWBILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-12(2)11-26-14(4)18(20(27)23-17-10-13(3)30-25-17)19(24-22(26)31)15-6-8-16(9-7-15)21(28)29-5/h6-10,12,19H,11H2,1-5H3,(H,24,31)(H,23,25,27).

What are the key properties of methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?

methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate has a molecular weight of 442.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is sourced from PubChem (CID 42935310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).