tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate

C19H22N4O3 — CID 134604621

IUPACtert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate
SMILESCc1nc(C#N)cc(Oc2ccc(CCNC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C19H22N4O3/c1-13-22-15(12-20)11-17(23-13)25-16-7-5-14(6-8-16)9-10-21-18(24)26-19(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24)
InChIKeyTXDAJMIMAQCTQV-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate

tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate (PubChem CID 134604621) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate
PubChem CID134604621
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nametert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate
SMILESCc1nc(C#N)cc(Oc2ccc(CCNC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C19H22N4O3/c1-13-22-15(12-20)11-17(23-13)25-16-7-5-14(6-8-16)9-10-21-18(24)26-19(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24)
InChIKeyTXDAJMIMAQCTQV-UHFFFAOYSA-N
XLogP3.52
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate
CID 134598585
tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
CID 156891578
tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate
CID 160818081
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate
CID 162065746
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid
CID 134586811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate (CID 134604621) is tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate is Cc1nc(C#N)cc(Oc2ccc(CCNC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate?
The InChIKey is TXDAJMIMAQCTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-22-15(12-20)11-17(23-13)25-16-7-5-14(6-8-16)9-10-21-18(24)26-19(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate is sourced from PubChem (CID 134604621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).