tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate

C16H17N3O3 — CID 162625012

IUPACtert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=O)c(-c2ccncc2)cn1
InChIInChI=1S/C16H17N3O3/c1-16(2,3)22-15(21)19-14-8-12(10-20)13(9-18-14)11-4-6-17-7-5-11/h4-10H,1-3H3,(H,18,19,21)
InChIKeyVJLPHALHWZVCOM-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate

tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate (PubChem CID 162625012) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate
PubChem CID162625012
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nametert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=O)c(-c2ccncc2)cn1
InChIInChI=1S/C16H17N3O3/c1-16(2,3)22-15(21)19-14-8-12(10-20)13(9-18-14)11-4-6-17-7-5-11/h4-10H,1-3H3,(H,18,19,21)
InChIKeyVJLPHALHWZVCOM-UHFFFAOYSA-N
XLogP3.30
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
tert-butyl N-(2-pyridin-4-yl-1,3-thiazol-5-yl)carbamate
CID 130690764
tert-butyl N-(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamate
CID 53241957
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[4-(2-bromophenyl)-2-pyridinyl]carbamate
CID 173234410
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
CID 130115138
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-[4-(6-fluoro-3-pyridinyl)-6-pyridin-4-yl-2-pyridinyl]carbamate
CID 178156569
tert-butyl N-pyrazin-2-ylcarbamate;ethane
CID 153338007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate (CID 162625012) is tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1cc(C=O)c(-c2ccncc2)cn1.
What is the InChIKey of tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate?
The InChIKey is VJLPHALHWZVCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(2,3)22-15(21)19-14-8-12(10-20)13(9-18-14)11-4-6-17-7-5-11/h4-10H,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate?
tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate has a molecular weight of 299.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate is sourced from PubChem (CID 162625012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).