4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C34H37N5O4 — CID 126668115

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 126668115) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 126668115
• Molecular Formula: C34H37N5O4
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.28
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCCOC3)cc2)n1
• InChI: InChI=1S/C34H37N5O4/c1-22-27(8-6-9-28(22)37-31(40)23-10-14-25(15-11-23)34(2,3)4)29-20-38(5)33(42)30(36-29)35-26-16-12-24(13-17-26)32(41)39-18-7-19-43-21-39/h6,8-17,20H,7,18-19,21H2,1-5H3,(H,35,36)(H,37,40)
• InChIKey: MKWUHPSTYDDWHO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 126668115) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCCOC3)cc2)n1.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The InChIKey is MKWUHPSTYDDWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-22-27(8-6-9-28(22)37-31(40)23-10-14-25(15-11-23)34(2,3)4)29-20-38(5)33(42)30(36-29)35-26-16-12-24(13-17-26)32(41)39-18-7-19-43-21-39/h6,8-17,20H,7,18-19,21H2,1-5H3,(H,35,36)(H,37,40).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 579.70 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 126668115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).