tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate

C15H22FN5O2 — CID 69398524

IUPACtert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
SMILESCC(C)(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1F
InChIInChI=1S/C15H22FN5O2/c1-14(2,3)9-21(20-13(22)23-15(4,5)6)12-10(16)8-18-11(7-17)19-12/h8H,9H2,1-6H3,(H,20,22)
InChIKeyXTMNYDLSOVVTLB-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate

tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate (PubChem CID 69398524) has the molecular formula C15H22FN5O2 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
PubChem CID69398524
Molecular FormulaC15H22FN5O2
Molecular Weight323.37 g/mol
Exact Mass323.18
IUPAC Nametert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
SMILESCC(C)(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1F
InChIInChI=1S/C15H22FN5O2/c1-14(2,3)9-21(20-13(22)23-15(4,5)6)12-10(16)8-18-11(7-17)19-12/h8H,9H2,1-6H3,(H,20,22)
InChIKeyXTMNYDLSOVVTLB-UHFFFAOYSA-N
XLogP2.78
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.78
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-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate (CID 69398524) is tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate is CC(C)(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1F.
What is the InChIKey of tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate?
The InChIKey is XTMNYDLSOVVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN5O2/c1-14(2,3)9-21(20-13(22)23-15(4,5)6)12-10(16)8-18-11(7-17)19-12/h8H,9H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate?
tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate has a molecular weight of 323.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate is sourced from PubChem (CID 69398524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).