1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide

C23H19ClF3N5O4 — CID 134823349

About 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide

1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 134823349) has the molecular formula C23H19ClF3N5O4 and a molecular weight of 521.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide
• PubChem CID: 134823349
• Molecular Formula: C23H19ClF3N5O4
• Molecular Weight: 521.88 g/mol
• Exact Mass: 521.11
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide
• SMILES: O=C(NCC(F)(F)F)C1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C23H19ClF3N5O4/c24-15-3-1-14(2-4-15)12-32-21(34)18(20(33)29-13-23(25,26)27)11-28-22(32)30-16-5-7-17(8-6-16)36-19-9-10-35-31-19/h1-10,18H,11-13H2,(H,28,30)(H,29,33)
• InChIKey: DIRQHSOEORFABO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.88
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide (CID 134823349) is 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide is O=C(NCC(F)(F)F)C1CN=C(Nc2ccc(Oc3ccon3)cc2)N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide?

The InChIKey is DIRQHSOEORFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O4/c24-15-3-1-14(2-4-15)12-32-21(34)18(20(33)29-13-23(25,26)27)11-28-22(32)30-16-5-7-17(8-6-16)36-19-9-10-35-31-19/h1-10,18H,11-13H2,(H,28,30)(H,29,33).

What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide?

1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 521.88 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 134823349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).