4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C31H33N5O3 — CID 58728892

IUPAC4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc3c(c2)NCCO3)n1
InChIInChI=1S/C31H33N5O3/c1-19-23(7-6-8-24(19)35-29(37)20-9-11-21(12-10-20)31(2,3)4)26-18-36(5)30(38)28(34-26)33-22-13-14-27-25(17-22)32-15-16-39-27/h6-14,17-18,32H,15-16H2,1-5H3,(H,33,34)(H,35,37)
InChIKeyHBDYGVJTEHWUIC-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.85
Rot. Bonds5

About 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 58728892) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID58728892
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc3c(c2)NCCO3)n1
InChIInChI=1S/C31H33N5O3/c1-19-23(7-6-8-24(19)35-29(37)20-9-11-21(12-10-20)31(2,3)4)26-18-36(5)30(38)28(34-26)33-22-13-14-27-25(17-22)32-15-16-39-27/h6-14,17-18,32H,15-16H2,1-5H3,(H,33,34)(H,35,37)
InChIKeyHBDYGVJTEHWUIC-UHFFFAOYSA-N
XLogP5.85
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 58728892) is 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc3c(c2)NCCO3)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is HBDYGVJTEHWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-19-23(7-6-8-24(19)35-29(37)20-9-11-21(12-10-20)31(2,3)4)26-18-36(5)30(38)28(34-26)33-22-13-14-27-25(17-22)32-15-16-39-27/h6-14,17-18,32H,15-16H2,1-5H3,(H,33,34)(H,35,37).
What are the key properties of 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 523.64 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 58728892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).