3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

C16H25N5O2 — CID 11587788

IUPAC3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)C(C)(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C16H25N5O2/c1-11(2)10-21(14-7-8-18-13(9-17)19-14)20-15(22)23-12(3)16(4,5)6/h7-8,11-12H,10H2,1-6H3,(H,20,22)
InChIKeyNUOMRCTTZKDHKG-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.89
Rot. Bonds5

About 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 11587788) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID11587788
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)C(C)(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C16H25N5O2/c1-11(2)10-21(14-7-8-18-13(9-17)19-14)20-15(22)23-12(3)16(4,5)6/h7-8,11-12H,10H2,1-6H3,(H,20,22)
InChIKeyNUOMRCTTZKDHKG-UHFFFAOYSA-N
XLogP2.89
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.89
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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Related Compounds

tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11601737
tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915670
Tert-butyl 2-(5-bromo-2-cyanopyrimidin-4-yl)-2-isobutylhydrazine-1-carboxylate
CID 46915671
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915808
butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 11517011
tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 69398524
(4-amino-2-methylbutan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 69566917
[Butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate
CID 87892187
tert-butyl N-[[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]-(2,2-dimethylpropyl)amino]carbamate
CID 140101156
N'-(2-cyanopyrimidin-4-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanehydrazide
CID 11492806
propan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11492824
ethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11499921

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 11587788) is 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is CC(C)CN(NC(=O)OC(C)C(C)(C)C)c1ccnc(C#N)n1.
What is the InChIKey of 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is NUOMRCTTZKDHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-11(2)10-21(14-7-8-18-13(9-17)19-14)20-15(22)23-12(3)16(4,5)6/h7-8,11-12H,10H2,1-6H3,(H,20,22).
What are the key properties of 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 319.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 11587788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).