tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate

C21H33N5O4 — CID 144548230

IUPACtert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate
SMILESCC1=C(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)NC(C)(C)N=C1
InChIInChI=1S/C21H33N5O4/c1-13-12-22-21(9,10)23-16(13)25(17(27)29-19(3,4)5)15-11-14(2)26(24-15)18(28)30-20(6,7)8/h11-12,23H,1-10H3
InChIKeyMIKBMGMVVPCVQO-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate

tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate (PubChem CID 144548230) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate
PubChem CID144548230
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Nametert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate
SMILESCC1=C(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)NC(C)(C)N=C1
InChIInChI=1S/C21H33N5O4/c1-13-12-22-21(9,10)23-16(13)25(17(27)29-19(3,4)5)15-11-14(2)26(24-15)18(28)30-20(6,7)8/h11-12,23H,1-10H3
InChIKeyMIKBMGMVVPCVQO-UHFFFAOYSA-N
XLogP4.36
TPSA98.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 5-methyl-3-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]carbamoylamino]pyrazole-1-carboxylate
CID 12073837
tert-Butyl 3-(bis(tert-butoxycarbonyl)amino)-5-methyl-1H-pyrazole-1-carboxylate
CID 59363918
tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate
CID 166928306
tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate
CID 170063713
tert-butyl N-[3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate
CID 53596817
Tert-butyl 4-[2-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 56020059
tert-butyl N-[2-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate
CID 71936475
tert-butyl N-[(2R)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate
CID 95318224
tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate
CID 95318225
tert-butyl N-(2-aminoethyl)-N-[(1,5-dimethylpyrazol-3-yl)carbamoyl]carbamate
CID 108813574
tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate
CID 108813575
Tert-butyl 4-[(1,5-dimethylpyrazol-3-yl)carbamoyl]piperazine-1-carboxylate
CID 108813576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate (CID 144548230) is tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate is CC1=C(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)NC(C)(C)N=C1.
What is the InChIKey of tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate?
The InChIKey is MIKBMGMVVPCVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-13-12-22-21(9,10)23-16(13)25(17(27)29-19(3,4)5)15-11-14(2)26(24-15)18(28)30-20(6,7)8/h11-12,23H,1-10H3.
What are the key properties of tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate?
tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate is sourced from PubChem (CID 144548230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).