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

C16H25N5O2 — CID 11666893

IUPACtert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
SMILESCc1cnc(C#N)nc1N(CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O2/c1-11-9-18-12(8-17)19-13(11)21(10-15(2,3)4)20-14(22)23-16(5,6)7/h9H,10H2,1-7H3,(H,20,22)
InChIKeyWAHKFCHCVKBLQW-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.95
Rot. Bonds3

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

tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate (PubChem CID 11666893) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
PubChem CID11666893
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
SMILESCc1cnc(C#N)nc1N(CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O2/c1-11-9-18-12(8-17)19-13(11)21(10-15(2,3)4)20-14(22)23-16(5,6)7/h9H,10H2,1-7H3,(H,20,22)
InChIKeyWAHKFCHCVKBLQW-UHFFFAOYSA-N
XLogP2.95
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.95
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-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
CID 46915373
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide
CID 70318321
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate
CID 143664026
methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
CID 46914474
ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 143197000
N'-(2-cyano-5-iodopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide
CID 70317046
methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate
CID 70327195
tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915386
tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915218
tert-butyl N-(2-cyanopyrimidin-4-yl)-N-methylcarbamate
CID 23625857
tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate
CID 11425458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate (CID 11666893) is tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate is Cc1cnc(C#N)nc1N(CC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate?
The InChIKey is WAHKFCHCVKBLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-11-9-18-12(8-17)19-13(11)21(10-15(2,3)4)20-14(22)23-16(5,6)7/h9H,10H2,1-7H3,(H,20,22).
What are the key properties of tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate?
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate has a molecular weight of 319.41 g/mol, XLogP of 2.95, 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-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate is sourced from PubChem (CID 11666893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).