[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate

C16H19ClN6O4 — CID 142769671

IUPAC[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3nc2Cl)C1)C(C)(C)C
InChIInChI=1S/C16H19ClN6O4/c1-16(2,3)21(4)15(24)27-10-7-22(8-10)14-12(17)19-11-5-9(23(25)26)6-18-13(11)20-14/h5-6,10H,7-8H2,1-4H3
InChIKeyGAJSTXHFDOGYRG-UHFFFAOYSA-N
MW394.82 g/mol
LogP2.64
Rot. Bonds3

About [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate

[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142769671) has the molecular formula C16H19ClN6O4 and a molecular weight of 394.82 g/mol. Its IUPAC name is [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
PubChem CID142769671
Molecular FormulaC16H19ClN6O4
Molecular Weight394.82 g/mol
Exact Mass394.12
IUPAC Name[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3nc2Cl)C1)C(C)(C)C
InChIInChI=1S/C16H19ClN6O4/c1-16(2,3)21(4)15(24)27-10-7-22(8-10)14-12(17)19-11-5-9(23(25)26)6-18-13(11)20-14/h5-6,10H,7-8H2,1-4H3
InChIKeyGAJSTXHFDOGYRG-UHFFFAOYSA-N
XLogP2.64
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-chloro-7-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769703
tert-butyl N-[1-(2,7-dichloropyrido[3,2-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate
CID 71602361
[1-(2-Chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-methylcarbamic acid
CID 89477568
Tert-butyl (1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl)(methyl)carbamate
CID 131741448
Tert-butyl (1-(2-chloro-7-methylpyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl)(methyl)carbamate
CID 131741464
Tert-butyl (1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl)(methyl)carbamate
CID 131741506
Tert-butyl (1-(2-hydrazinyl-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl)(methyl)carbamate
CID 131741507
[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate
CID 140657730
[1-(2-chloro-7-methylpyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate
CID 140657750
[(3R)-1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769646
[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769658
[1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769663

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate (CID 142769671) is [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate is CN(C(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3nc2Cl)C1)C(C)(C)C.
What is the InChIKey of [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is GAJSTXHFDOGYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O4/c1-16(2,3)21(4)15(24)27-10-7-22(8-10)14-12(17)19-11-5-9(23(25)26)6-18-13(11)20-14/h5-6,10H,7-8H2,1-4H3.
What are the key properties of [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 394.82 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142769671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).