tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate

C17H18N4O2 — CID 113037201

IUPACtert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Nc2cccc(C#N)c2)cn1
InChIInChI=1S/C17H18N4O2/c1-17(2,3)23-16(22)21-15-8-7-14(11-19-15)20-13-6-4-5-12(9-13)10-18/h4-9,11,20H,1-3H3,(H,19,21,22)
InChIKeyWLVGRJKWAGQHNP-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate

tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate (PubChem CID 113037201) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
PubChem CID113037201
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Nametert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Nc2cccc(C#N)c2)cn1
InChIInChI=1S/C17H18N4O2/c1-17(2,3)23-16(22)21-15-8-7-14(11-19-15)20-13-6-4-5-12(9-13)10-18/h4-9,11,20H,1-3H3,(H,19,21,22)
InChIKeyWLVGRJKWAGQHNP-UHFFFAOYSA-N
XLogP4.04
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
CID 113033323
1-[5-(3-cyanoanilino)-2-pyridinyl]-3-phenylurea
CID 113037197
N-[5-(3-cyanoanilino)-2-pyridinyl]-2-(2-methoxyphenoxy)acetamide
CID 113037188
tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate
CID 113036118
N-[5-(3-cyanoanilino)-2-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113037183
N-[5-(3-cyanoanilino)-2-pyridinyl]thiophene-2-carboxamide
CID 113037150
3-chloro-N-[5-(3-cyanoanilino)-2-pyridinyl]benzamide
CID 113037181
methyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035161
N-[5-(3-cyanoanilino)-2-pyridinyl]oxane-4-carboxamide
CID 113037203
tert-butyl N-[5-[4-(diethylamino)anilino]-2-pyridinyl]carbamate
CID 113035609
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate
CID 113035292

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate (CID 113037201) is tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Nc2cccc(C#N)c2)cn1.
What is the InChIKey of tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate?
The InChIKey is WLVGRJKWAGQHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-17(2,3)23-16(22)21-15-8-7-14(11-19-15)20-13-6-4-5-12(9-13)10-18/h4-9,11,20H,1-3H3,(H,19,21,22).
What are the key properties of tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate?
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate has a molecular weight of 310.36 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate is sourced from PubChem (CID 113037201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).