tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

C26H26BrCl2N5O6 — CID 155637482

IUPACtert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCC(C)C=CC(=O)Nc1ccc(Oc2c(Cl)cc(-n3nc(NC(=O)OC(C)(C)C)c(=O)[nH]c3=O)cc2Cl)cc1Br
InChIInChI=1S/C26H26BrCl2N5O6/c1-13(2)6-9-20(35)30-19-8-7-15(12-16(19)27)39-21-17(28)10-14(11-18(21)29)34-24(37)32-23(36)22(33-34)31-25(38)40-26(3,4)5/h6-13H,1-5H3,(H,30,35)(H,31,33,38)(H,32,36,37)
InChIKeyFTNLNWYLASCDJU-UHFFFAOYSA-N
MW655.33 g/mol
LogP6.28
Rot. Bonds7

About tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (PubChem CID 155637482) has the molecular formula C26H26BrCl2N5O6 and a molecular weight of 655.33 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
PubChem CID155637482
Molecular FormulaC26H26BrCl2N5O6
Molecular Weight655.33 g/mol
Exact Mass653.04
IUPAC Nametert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCC(C)C=CC(=O)Nc1ccc(Oc2c(Cl)cc(-n3nc(NC(=O)OC(C)(C)C)c(=O)[nH]c3=O)cc2Cl)cc1Br
InChIInChI=1S/C26H26BrCl2N5O6/c1-13(2)6-9-20(35)30-19-8-7-15(12-16(19)27)39-21-17(28)10-14(11-18(21)29)34-24(37)32-23(36)22(33-34)31-25(38)40-26(3,4)5/h6-13H,1-5H3,(H,30,35)(H,31,33,38)(H,32,36,37)
InChIKeyFTNLNWYLASCDJU-UHFFFAOYSA-N
XLogP6.28
TPSA144.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.33
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (CID 155637482) is tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is CC(C)C=CC(=O)Nc1ccc(Oc2c(Cl)cc(-n3nc(NC(=O)OC(C)(C)C)c(=O)[nH]c3=O)cc2Cl)cc1Br.
What is the InChIKey of tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The InChIKey is FTNLNWYLASCDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrCl2N5O6/c1-13(2)6-9-20(35)30-19-8-7-15(12-16(19)27)39-21-17(28)10-14(11-18(21)29)34-24(37)32-23(36)22(33-34)31-25(38)40-26(3,4)5/h6-13H,1-5H3,(H,30,35)(H,31,33,38)(H,32,36,37).
What are the key properties of tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate has a molecular weight of 655.33 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is sourced from PubChem (CID 155637482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).