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

C14H21N5O2 — CID 11601737

IUPACtert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C14H21N5O2/c1-10(2)9-19(18-13(20)21-14(3,4)5)12-6-7-16-11(8-15)17-12/h6-7,10H,9H2,1-5H3,(H,18,20)
InChIKeyCMSRTTXALGHOLJ-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.25
Rot. Bonds4

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

tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 11601737) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID11601737
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nametert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C14H21N5O2/c1-10(2)9-19(18-13(20)21-14(3,4)5)12-6-7-16-11(8-15)17-12/h6-7,10H,9H2,1-5H3,(H,18,20)
InChIKeyCMSRTTXALGHOLJ-UHFFFAOYSA-N
XLogP2.25
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 11601737) is tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is CC(C)CN(NC(=O)OC(C)(C)C)c1ccnc(C#N)n1.
What is the InChIKey of tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is CMSRTTXALGHOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-10(2)9-19(18-13(20)21-14(3,4)5)12-6-7-16-11(8-15)17-12/h6-7,10H,9H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 291.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 11601737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).