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

C16H25N5O3 — CID 46915222

IUPACtert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
SMILESCOCc1cnc(C#N)nc1N(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O3/c1-11(2)9-21(20-15(22)24-16(3,4)5)14-12(10-23-6)8-18-13(7-17)19-14/h8,11H,9-10H2,1-6H3,(H,20,22)
InChIKeySZIIDXHUMMTERT-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.40
Rot. Bonds6

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

tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate (PubChem CID 46915222) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
PubChem CID46915222
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Nametert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
SMILESCOCc1cnc(C#N)nc1N(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O3/c1-11(2)9-21(20-15(22)24-16(3,4)5)14-12(10-23-6)8-18-13(7-17)19-14/h8,11H,9-10H2,1-6H3,(H,20,22)
InChIKeySZIIDXHUMMTERT-UHFFFAOYSA-N
XLogP2.40
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.40
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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Related Compounds

tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11601737
tert-butyl N-[[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915064
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-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915672
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915808
tert-butyl N-[(2-chloro-5-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46914907
tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 69398524
tert-butyl N-[[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]-(2,2-dimethylpropyl)amino]carbamate
CID 140101156
O-ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylpyrimidine-5-carbothioate
CID 167513990
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 tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate (CID 46915222) is tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate is COCc1cnc(C#N)nc1N(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The InChIKey is SZIIDXHUMMTERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-11(2)9-21(20-15(22)24-16(3,4)5)14-12(10-23-6)8-18-13(7-17)19-14/h8,11H,9-10H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate has a molecular weight of 335.41 g/mol, XLogP of 2.40, 6 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-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 46915222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).