tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate

C17H24BrN5O2 — CID 46915380

IUPACtert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC1CCCCC1)c1nc(C#N)ncc1Br
InChIInChI=1S/C17H24BrN5O2/c1-17(2,3)25-16(24)22-23(11-12-7-5-4-6-8-12)15-13(18)10-20-14(9-19)21-15/h10,12H,4-8,11H2,1-3H3,(H,22,24)
InChIKeyNJCJNDWXKYYAOB-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.94
Rot. Bonds4

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

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate (PubChem CID 46915380) has the molecular formula C17H24BrN5O2 and a molecular weight of 410.32 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate
PubChem CID46915380
Molecular FormulaC17H24BrN5O2
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC1CCCCC1)c1nc(C#N)ncc1Br
InChIInChI=1S/C17H24BrN5O2/c1-17(2,3)25-16(24)22-23(11-12-7-5-4-6-8-12)15-13(18)10-20-14(9-19)21-15/h10,12H,4-8,11H2,1-3H3,(H,22,24)
InChIKeyNJCJNDWXKYYAOB-UHFFFAOYSA-N
XLogP3.94
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.94
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-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate (CID 46915380) is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate is CC(C)(C)OC(=O)NN(CC1CCCCC1)c1nc(C#N)ncc1Br.
What is the InChIKey of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate?
The InChIKey is NJCJNDWXKYYAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O2/c1-17(2,3)25-16(24)22-23(11-12-7-5-4-6-8-12)15-13(18)10-20-14(9-19)21-15/h10,12H,4-8,11H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate?
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate has a molecular weight of 410.32 g/mol, XLogP of 3.94, 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-bromo-2-cyanopyrimidin-4-yl)-(cyclohexylmethyl)amino]carbamate is sourced from PubChem (CID 46915380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).