tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

C15H23N5O3 — CID 46915217

IUPACtert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCOc1cnc(C#N)nc1N(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N5O3/c1-10(2)9-20(19-14(21)23-15(3,4)5)13-11(22-6)8-17-12(7-16)18-13/h8,10H,9H2,1-6H3,(H,19,21)
InChIKeyWDKWKLWPMCMOEL-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 46915217) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID46915217
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Nametert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCOc1cnc(C#N)nc1N(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N5O3/c1-10(2)9-20(19-14(21)23-15(3,4)5)13-11(22-6)8-17-12(7-16)18-13/h8,10H,9H2,1-6H3,(H,19,21)
InChIKeyWDKWKLWPMCMOEL-UHFFFAOYSA-N
XLogP2.26
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 46915217) is tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is COc1cnc(C#N)nc1N(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is WDKWKLWPMCMOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-10(2)9-20(19-14(21)23-15(3,4)5)13-11(22-6)8-17-12(7-16)18-13/h8,10H,9H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 321.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-cyano-5-methoxypyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 46915217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).