3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one

C25H18ClN5O5 — CID 159495041

About 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one

3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one (PubChem CID 159495041) has the molecular formula C25H18ClN5O5 and a molecular weight of 503.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one
• PubChem CID: 159495041
• Molecular Formula: C25H18ClN5O5
• Molecular Weight: 503.90 g/mol
• Exact Mass: 503.10
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one
• SMILES: O=C(Cc1cnc(Nc2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O)c1ccon1
• InChI: InChI=1S/C25H18ClN5O5/c26-18-3-1-16(2-4-18)15-31-24(33)17(13-22(32)21-9-11-34-29-21)14-27-25(31)28-19-5-7-20(8-6-19)36-23-10-12-35-30-23/h1-12,14H,13,15H2,(H,27,28)
• InChIKey: LYRFREIKOZSZRG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 125.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.90
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one (CID 159495041) is 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one is O=C(Cc1cnc(Nc2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O)c1ccon1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one?

The InChIKey is LYRFREIKOZSZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O5/c26-18-3-1-16(2-4-18)15-31-24(33)17(13-22(32)21-9-11-34-29-21)14-27-25(31)28-19-5-7-20(8-6-19)36-23-10-12-35-30-23/h1-12,14H,13,15H2,(H,27,28).

What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one?

3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one has a molecular weight of 503.90 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one is sourced from PubChem (CID 159495041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).