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

C12H17N5O2 — CID 11499921

IUPACethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCCOC(=O)NN(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C12H17N5O2/c1-4-19-12(18)16-17(8-9(2)3)11-5-6-14-10(7-13)15-11/h5-6,9H,4,8H2,1-3H3,(H,16,18)
InChIKeyULBORZNCOXYDQX-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.47
Rot. Bonds5

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

ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 11499921) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID11499921
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nameethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCCOC(=O)NN(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C12H17N5O2/c1-4-19-12(18)16-17(8-9(2)3)11-5-6-14-10(7-13)15-11/h5-6,9H,4,8H2,1-3H3,(H,16,18)
InChIKeyULBORZNCOXYDQX-UHFFFAOYSA-N
XLogP1.47
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.47
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 ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 11499921) is ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is CCOC(=O)NN(CC(C)C)c1ccnc(C#N)n1.
What is the InChIKey of ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is ULBORZNCOXYDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-4-19-12(18)16-17(8-9(2)3)11-5-6-14-10(7-13)15-11/h5-6,9H,4,8H2,1-3H3,(H,16,18).
What are the key properties of ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 263.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 11499921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).