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

C26H20ClN5O5 — CID 158038231

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

3-[(4-chlorophenyl)methyl]-5-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one (PubChem CID 158038231) has the molecular formula C26H20ClN5O5 and a molecular weight of 517.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[2-(5-methyl-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-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one
• PubChem CID: 158038231
• Molecular Formula: C26H20ClN5O5
• Molecular Weight: 517.93 g/mol
• Exact Mass: 517.12
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-5-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one
• SMILES: Cc1cc(C(=O)Cc2cnc(Nc3ccc(Oc4ccon4)cc3)n(Cc3ccc(Cl)cc3)c2=O)no1
• InChI: InChI=1S/C26H20ClN5O5/c1-16-12-22(30-37-16)23(33)13-18-14-28-26(32(25(18)34)15-17-2-4-19(27)5-3-17)29-20-6-8-21(9-7-20)36-24-10-11-35-31-24/h2-12,14H,13,15H2,1H3,(H,28,29)
• InChIKey: FIALXNLOIGQDNC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 125.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.93
LogP ≤ 5	5.19
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-(5-methyl-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-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one (CID 158038231) is 3-[(4-chlorophenyl)methyl]-5-[2-(5-methyl-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-(5-methyl-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-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one is Cc1cc(C(=O)Cc2cnc(Nc3ccc(Oc4ccon4)cc3)n(Cc3ccc(Cl)cc3)c2=O)no1.

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

The InChIKey is FIALXNLOIGQDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O5/c1-16-12-22(30-37-16)23(33)13-18-14-28-26(32(25(18)34)15-17-2-4-19(27)5-3-17)29-20-6-8-21(9-7-20)36-24-10-11-35-31-24/h2-12,14H,13,15H2,1H3,(H,28,29).

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

3-[(4-chlorophenyl)methyl]-5-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one has a molecular weight of 517.93 g/mol, XLogP of 5.19, 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-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one is sourced from PubChem (CID 158038231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).