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

C13H19N5O2 — CID 11492824

IUPACpropan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C13H19N5O2/c1-9(2)8-18(17-13(19)20-10(3)4)12-5-6-15-11(7-14)16-12/h5-6,9-10H,8H2,1-4H3,(H,17,19)
InChIKeyCJIQSZKFPIERJP-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.86
Rot. Bonds5

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

propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 11492824) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID11492824
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Namepropan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C13H19N5O2/c1-9(2)8-18(17-13(19)20-10(3)4)12-5-6-15-11(7-14)16-12/h5-6,9-10H,8H2,1-4H3,(H,17,19)
InChIKeyCJIQSZKFPIERJP-UHFFFAOYSA-N
XLogP1.86
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.86
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 propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 11492824) is propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is CC(C)CN(NC(=O)OC(C)C)c1ccnc(C#N)n1.
What is the InChIKey of propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is CJIQSZKFPIERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-9(2)8-18(17-13(19)20-10(3)4)12-5-6-15-11(7-14)16-12/h5-6,9-10H,8H2,1-4H3,(H,17,19).
What are the key properties of propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 277.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 11492824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).