tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate

C19H18BrN3O2 — CID 90316012

IUPACtert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccc(Br)cc2)nc2ccncc12
InChIInChI=1S/C19H18BrN3O2/c1-19(2,3)25-18(24)23-17-10-16(12-4-6-13(20)7-5-12)22-15-8-9-21-11-14(15)17/h4-11H,1-3H3,(H,22,23,24)
InChIKeyQMPLHFFIDXBXFF-UHFFFAOYSA-N
MW400.28 g/mol
LogP5.41
Rot. Bonds2

About tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate

tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate (PubChem CID 90316012) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate
PubChem CID90316012
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Nametert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccc(Br)cc2)nc2ccncc12
InChIInChI=1S/C19H18BrN3O2/c1-19(2,3)25-18(24)23-17-10-16(12-4-6-13(20)7-5-12)22-15-8-9-21-11-14(15)17/h4-11H,1-3H3,(H,22,23,24)
InChIKeyQMPLHFFIDXBXFF-UHFFFAOYSA-N
XLogP5.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate (CID 90316012) is tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2ccc(Br)cc2)nc2ccncc12.
What is the InChIKey of tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate?
The InChIKey is QMPLHFFIDXBXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-19(2,3)25-18(24)23-17-10-16(12-4-6-13(20)7-5-12)22-15-8-9-21-11-14(15)17/h4-11H,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate?
tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate has a molecular weight of 400.28 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate is sourced from PubChem (CID 90316012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).