tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

C14H20ClN5O2 — CID 46915672

IUPACtert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Cl
InChIInChI=1S/C14H20ClN5O2/c1-9(2)8-20(19-13(21)22-14(3,4)5)12-10(15)7-17-11(6-16)18-12/h7,9H,8H2,1-5H3,(H,19,21)
InChIKeyINKJXTACIJDFBF-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 46915672) has the molecular formula C14H20ClN5O2 and a molecular weight of 325.80 g/mol. Its IUPAC name is tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID46915672
Molecular FormulaC14H20ClN5O2
Molecular Weight325.80 g/mol
Exact Mass325.13
IUPAC Nametert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Cl
InChIInChI=1S/C14H20ClN5O2/c1-9(2)8-20(19-13(21)22-14(3,4)5)12-10(15)7-17-11(6-16)18-12/h7,9H,8H2,1-5H3,(H,19,21)
InChIKeyINKJXTACIJDFBF-UHFFFAOYSA-N
XLogP2.90
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11601737
tert-butyl N-[[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915064
tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915217
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclobutylmethyl)amino]carbamate
CID 46915378
1,1-Dimethylethyl 2-(5-bromo-2-cyano-4-pyrimidinyl)-2-cyclopentylhydrazinecarboxylate
CID 46915662
tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915670
Tert-butyl 2-(5-bromo-2-cyanopyrimidin-4-yl)-2-isobutylhydrazine-1-carboxylate
CID 46915671
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915808
tert-butyl N-[(4-chloro-5-cyanopyrimidin-2-yl)-(2-methylpropyl)amino]carbamate
CID 46914908
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclopropylmethyl)amino]carbamate
CID 46915377
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-cyclobutylamino]carbamate
CID 46915661
tert-butyl N-[(2-chloro-5-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46914907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 46915672) is tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is CC(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Cl.
What is the InChIKey of tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is INKJXTACIJDFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O2/c1-9(2)8-20(19-13(21)22-14(3,4)5)12-10(15)7-17-11(6-16)18-12/h7,9H,8H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 325.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 46915672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).