tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate

C18H26BrN5O2 — CID 46915517

IUPACtert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate
SMILESCC1(CN(NC(=O)OC(C)(C)C)c2nc(C#N)ncc2Br)CCCCC1
InChIInChI=1S/C18H26BrN5O2/c1-17(2,3)26-16(25)23-24(12-18(4)8-6-5-7-9-18)15-13(19)11-21-14(10-20)22-15/h11H,5-9,12H2,1-4H3,(H,23,25)
InChIKeyFXGGLGYSBHDORL-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate (PubChem CID 46915517) has the molecular formula C18H26BrN5O2 and a molecular weight of 424.34 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate
PubChem CID46915517
Molecular FormulaC18H26BrN5O2
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate
SMILESCC1(CN(NC(=O)OC(C)(C)C)c2nc(C#N)ncc2Br)CCCCC1
InChIInChI=1S/C18H26BrN5O2/c1-17(2,3)26-16(25)23-24(12-18(4)8-6-5-7-9-18)15-13(19)11-21-14(10-20)22-15/h11H,5-9,12H2,1-4H3,(H,23,25)
InChIKeyFXGGLGYSBHDORL-UHFFFAOYSA-N
XLogP4.33
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.33
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)-[(1-methylcyclohexyl)methyl]amino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate (CID 46915517) is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate is CC1(CN(NC(=O)OC(C)(C)C)c2nc(C#N)ncc2Br)CCCCC1.
What is the InChIKey of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate?
The InChIKey is FXGGLGYSBHDORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O2/c1-17(2,3)26-16(25)23-24(12-18(4)8-6-5-7-9-18)15-13(19)11-21-14(10-20)22-15/h11H,5-9,12H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate?
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1-methylcyclohexyl)methyl]amino]carbamate has a molecular weight of 424.34 g/mol, XLogP of 4.33, 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)-[(1-methylcyclohexyl)methyl]amino]carbamate is sourced from PubChem (CID 46915517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).