tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate

C24H34N4O3 — CID 175433589

IUPACtert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)COc1ccc(CNc2nccc(C3CCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C24H34N4O3/c1-17(2)16-30-20-8-6-18(7-9-20)14-26-22-25-12-10-21(27-22)19-11-13-28(15-19)23(29)31-24(3,4)5/h6-10,12,17,19H,11,13-16H2,1-5H3,(H,25,26,27)
InChIKeyIWCMZIJYUWJJBE-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 175433589) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID175433589
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Nametert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)COc1ccc(CNc2nccc(C3CCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C24H34N4O3/c1-17(2)16-30-20-8-6-18(7-9-20)14-26-22-25-12-10-21(27-22)19-11-13-28(15-19)23(29)31-24(3,4)5/h6-10,12,17,19H,11,13-16H2,1-5H3,(H,25,26,27)
InChIKeyIWCMZIJYUWJJBE-UHFFFAOYSA-N
XLogP4.85
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299157
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 175433589) is tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate is CC(C)COc1ccc(CNc2nccc(C3CCN(C(=O)OC(C)(C)C)C3)n2)cc1.
What is the InChIKey of tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is IWCMZIJYUWJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-17(2)16-30-20-8-6-18(7-9-20)14-26-22-25-12-10-21(27-22)19-11-13-28(15-19)23(29)31-24(3,4)5/h6-10,12,17,19H,11,13-16H2,1-5H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175433589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).