tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate

C21H24N4O2 — CID 167933320

IUPACtert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(CNc2nc(C3CC3)ncc2C#N)c1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)27-18(26)10-14-5-4-6-15(9-14)12-23-20-17(11-22)13-24-19(25-20)16-7-8-16/h4-6,9,13,16H,7-8,10,12H2,1-3H3,(H,23,24,25)
InChIKeyCVLSLCUOQBZDSW-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.72
Rot. Bonds6

About tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate

tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate (PubChem CID 167933320) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate
PubChem CID167933320
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nametert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(CNc2nc(C3CC3)ncc2C#N)c1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)27-18(26)10-14-5-4-6-15(9-14)12-23-20-17(11-22)13-24-19(25-20)16-7-8-16/h4-6,9,13,16H,7-8,10,12H2,1-3H3,(H,23,24,25)
InChIKeyCVLSLCUOQBZDSW-UHFFFAOYSA-N
XLogP3.72
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate (CID 167933320) is tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1cccc(CNc2nc(C3CC3)ncc2C#N)c1.
What is the InChIKey of tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate?
The InChIKey is CVLSLCUOQBZDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2,3)27-18(26)10-14-5-4-6-15(9-14)12-23-20-17(11-22)13-24-19(25-20)16-7-8-16/h4-6,9,13,16H,7-8,10,12H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate?
tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate has a molecular weight of 364.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[(5-cyano-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 167933320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).