tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate

C26H30BrN5O4 — CID 136642909

IUPACtert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(NC3(c4ccc(OCCCBr)cc4)CC3)nc(=O)[nH]2)cc1
InChIInChI=1S/C26H30BrN5O4/c1-25(2,3)36-21(33)17-5-9-19(10-6-17)28-22-29-23(31-24(34)30-22)32-26(13-14-26)18-7-11-20(12-8-18)35-16-4-15-27/h5-12H,4,13-16H2,1-3H3,(H3,28,29,30,31,32,34)
InChIKeyZONNLOMTXZCFSW-UHFFFAOYSA-N
MW556.46 g/mol
LogP5.13
Rot. Bonds10

About tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate

tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 136642909) has the molecular formula C26H30BrN5O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID136642909
Molecular FormulaC26H30BrN5O4
Molecular Weight556.46 g/mol
Exact Mass555.15
IUPAC Nametert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(NC3(c4ccc(OCCCBr)cc4)CC3)nc(=O)[nH]2)cc1
InChIInChI=1S/C26H30BrN5O4/c1-25(2,3)36-21(33)17-5-9-19(10-6-17)28-22-29-23(31-24(34)30-22)32-26(13-14-26)18-7-11-20(12-8-18)35-16-4-15-27/h5-12H,4,13-16H2,1-3H3,(H3,28,29,30,31,32,34)
InChIKeyZONNLOMTXZCFSW-UHFFFAOYSA-N
XLogP5.13
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate
CID 68658484
tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate
CID 86680948
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
ethyl 2-[[1-(4-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
4-(3-bromopropoxy)-N-methylbenzamide
CID 82110408
methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate
CID 155133955
tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate
CID 89293646
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
tert-butyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-[3-[methyl(trimethylsilyloxy)silyl]propylamino]-1,3,5-triazin-2-yl]amino]benzoate
CID 123312603
tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate
CID 44606146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate (CID 136642909) is tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2nc(NC3(c4ccc(OCCCBr)cc4)CC3)nc(=O)[nH]2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is ZONNLOMTXZCFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O4/c1-25(2,3)36-21(33)17-5-9-19(10-6-17)28-22-29-23(31-24(34)30-22)32-26(13-14-26)18-7-11-20(12-8-18)35-16-4-15-27/h5-12H,4,13-16H2,1-3H3,(H3,28,29,30,31,32,34).
What are the key properties of tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate?
tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 556.46 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 136642909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).