tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate

C27H36N6O3 — CID 55972746

IUPACtert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N6O3/c1-9-32(26(35)36-27(6,7)8)16-21-12-10-11-13-23(21)30-24(34)15-22-19(4)31-33(20(22)5)25-28-17(2)14-18(3)29-25/h10-14H,9,15-16H2,1-8H3,(H,30,34)
InChIKeyUQFPZHISYKKYAT-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate (PubChem CID 55972746) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate
PubChem CID55972746
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Nametert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N6O3/c1-9-32(26(35)36-27(6,7)8)16-21-12-10-11-13-23(21)30-24(34)15-22-19(4)31-33(20(22)5)25-28-17(2)14-18(3)29-25/h10-14H,9,15-16H2,1-8H3,(H,30,34)
InChIKeyUQFPZHISYKKYAT-UHFFFAOYSA-N
XLogP4.83
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate with MolForge

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Related Compounds

2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-propan-2-ylbenzamide
CID 55672775
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 55766189
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 31889816
4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide
CID 60513518
tert-butyl N-ethyl-N-[[2-[3-(3-methoxyphenyl)propanoylamino]phenyl]methyl]carbamate
CID 60557825
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 31978876
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 55736830
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 47090245
tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
N'-[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 55581049
tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 60557947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate (CID 55972746) is tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccccc1NC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate?
The InChIKey is UQFPZHISYKKYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-9-32(26(35)36-27(6,7)8)16-21-12-10-11-13-23(21)30-24(34)15-22-19(4)31-33(20(22)5)25-28-17(2)14-18(3)29-25/h10-14H,9,15-16H2,1-8H3,(H,30,34).
What are the key properties of tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate has a molecular weight of 492.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 55972746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).