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

C28H27ClN4O5 — CID 160850396

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

3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 160850396) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one
• PubChem CID: 160850396
• Molecular Formula: C28H27ClN4O5
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.17
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one
• SMILES: Cc1cc(Nc2ncc(CC(=O)C3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)ccc1Oc1ccon1
• InChI: InChI=1S/C28H27ClN4O5/c1-18-14-23(6-7-25(18)38-26-10-13-37-32-26)31-28-30-16-21(15-24(34)20-8-11-36-12-9-20)27(35)33(28)17-19-2-4-22(29)5-3-19/h2-7,10,13-14,16,20H,8-9,11-12,15,17H2,1H3,(H,30,31)
• InChIKey: SJELCRYJIYQPAX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 108.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one (CID 160850396) is 3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one is Cc1cc(Nc2ncc(CC(=O)C3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)ccc1Oc1ccon1.

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

The InChIKey is SJELCRYJIYQPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-18-14-23(6-7-25(18)38-26-10-13-37-32-26)31-28-30-16-21(15-24(34)20-8-11-36-12-9-20)27(35)33(28)17-19-2-4-22(29)5-3-19/h2-7,10,13-14,16,20H,8-9,11-12,15,17H2,1H3,(H,30,31).

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

3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 535.00 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-2-[3-methyl-4-(1,2-oxazol-3-yloxy)anilino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 160850396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).