2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide

C35H41N7O5S — CID 170592178

About 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide

2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide (PubChem CID 170592178) has the molecular formula C35H41N7O5S and a molecular weight of 671.82 g/mol. Its IUPAC name is 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
• PubChem CID: 170592178
• Molecular Formula: C35H41N7O5S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.29
• IUPAC Name: 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
• SMILES: CCCCc1nc(C)c(C(=O)Nc2cnn(C)c2)c(=O)n1Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C35H41N7O5S/c1-7-9-14-31-37-23(4)32(34(43)38-27-18-36-40(6)20-27)35(44)41(31)19-25-15-16-28(26(17-25)21-46-8-2)29-12-10-11-13-30(29)48-42(45)33-22(3)24(5)47-39-33/h10-13,15-18,20,45H,7-9,14,19,21H2,1-6H3,(H,38,43)
• InChIKey: IMHVFXYYQJQJDV-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 140.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide (CID 170592178) is 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2cnn(C)c2)c(=O)n1Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?

The InChIKey is IMHVFXYYQJQJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O5S/c1-7-9-14-31-37-23(4)32(34(43)38-27-18-36-40(6)20-27)35(44)41(31)19-25-15-16-28(26(17-25)21-46-8-2)29-12-10-11-13-30(29)48-42(45)33-22(3)24(5)47-39-33/h10-13,15-18,20,45H,7-9,14,19,21H2,1-6H3,(H,38,43).

What are the key properties of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?

2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 671.82 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170592178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).