4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H19ClN4O3S — CID 43041774

About 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 43041774) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 43041774
• Molecular Formula: C22H19ClN4O3S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.09
• IUPAC Name: 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2cc(C)on2)C(c2cccc(Oc3ccc(Cl)cc3)c2)NC(=S)N1
• InChI: InChI=1S/C22H19ClN4O3S/c1-12-10-18(27-30-12)25-21(28)19-13(2)24-22(31)26-20(19)14-4-3-5-17(11-14)29-16-8-6-15(23)7-9-16/h3-11,20H,1-2H3,(H2,24,26,31)(H,25,27,28)
• InChIKey: KBJLXXJCJLVCGP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 88.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 43041774) is 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(C)on2)C(c2cccc(Oc3ccc(Cl)cc3)c2)NC(=S)N1.

What is the InChIKey of 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is KBJLXXJCJLVCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-12-10-18(27-30-12)25-21(28)19-13(2)24-22(31)26-20(19)14-4-3-5-17(11-14)29-16-8-6-15(23)7-9-16/h3-11,20H,1-2H3,(H2,24,26,31)(H,25,27,28).

What are the key properties of 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 43041774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).