tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate

C16H22BrN5O2 — CID 46915801

IUPACtert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate
SMILESC[C@@H]1CCC[C@H]1N(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Br
InChIInChI=1S/C16H22BrN5O2/c1-10-6-5-7-12(10)22(21-15(23)24-16(2,3)4)14-11(17)9-19-13(8-18)20-14/h9-10,12H,5-7H2,1-4H3,(H,21,23)/t10-,12-/m1/s1
InChIKeyMAXKBRIWBQSWBN-ZYHUDNBSSA-N
MW396.29 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate (PubChem CID 46915801) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate
PubChem CID46915801
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate
SMILESC[C@@H]1CCC[C@H]1N(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Br
InChIInChI=1S/C16H22BrN5O2/c1-10-6-5-7-12(10)22(21-15(23)24-16(2,3)4)14-11(17)9-19-13(8-18)20-14/h9-10,12H,5-7H2,1-4H3,(H,21,23)/t10-,12-/m1/s1
InChIKeyMAXKBRIWBQSWBN-ZYHUDNBSSA-N
XLogP3.55
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.55
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)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate (CID 46915801) is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate is C[C@@H]1CCC[C@H]1N(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1Br.
What is the InChIKey of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate?
The InChIKey is MAXKBRIWBQSWBN-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-10-6-5-7-12(10)22(21-15(23)24-16(2,3)4)14-11(17)9-19-13(8-18)20-14/h9-10,12H,5-7H2,1-4H3,(H,21,23)/t10-,12-/m1/s1.
What are the key properties of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate?
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate has a molecular weight of 396.29 g/mol, XLogP of 3.55, 3 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)-[(1R,2R)-2-methylcyclopentyl]amino]carbamate is sourced from PubChem (CID 46915801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).