5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid

C34H39N5O7S — CID 170592249

About 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid

5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid (PubChem CID 170592249) has the molecular formula C34H39N5O7S and a molecular weight of 661.78 g/mol. Its IUPAC name is 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid
• PubChem CID: 170592249
• Molecular Formula: C34H39N5O7S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.26
• IUPAC Name: 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid
• SMILES: CCCCc1nc(C)c(CC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(C(=O)O)c1
• InChI: InChI=1S/C34H39N5O7S/c1-5-6-11-30-35-22(3)27(19-31(40)37-14-16-45-17-15-37)33(41)38(30)20-24-12-13-25(28(18-24)34(42)43)26-9-7-8-10-29(26)47-39(44)32-21(2)23(4)46-36-32/h7-10,12-13,18,44H,5-6,11,14-17,19-20H2,1-4H3,(H,42,43)
• InChIKey: GVSVVJCXGSQHMY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid?

The IUPAC name of 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid (CID 170592249) is 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid.

What is the SMILES notation for 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid?

The canonical SMILES for 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid is CCCCc1nc(C)c(CC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(C(=O)O)c1.

What is the InChIKey of 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid?

The InChIKey is GVSVVJCXGSQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O7S/c1-5-6-11-30-35-22(3)27(19-31(40)37-14-16-45-17-15-37)33(41)38(30)20-24-12-13-25(28(18-24)34(42)43)26-9-7-8-10-29(26)47-39(44)32-21(2)23(4)46-36-32/h7-10,12-13,18,44H,5-6,11,14-17,19-20H2,1-4H3,(H,42,43).

What are the key properties of 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid?

5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid has a molecular weight of 661.78 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid is sourced from PubChem (CID 170592249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).