tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate

C16H13Cl3N4O2 — CID 135240598

IUPACtert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(C#N)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H13Cl3N4O2/c1-16(2,3)25-15(24)23-14-12(21-10(7-20)13(19)22-14)8-5-4-6-9(17)11(8)18/h4-6H,1-3H3,(H,22,23,24)
InChIKeyYXIXZNQOBMAWNK-UHFFFAOYSA-N
MW399.67 g/mol
LogP5.32
Rot. Bonds2

About tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate

tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate (PubChem CID 135240598) has the molecular formula C16H13Cl3N4O2 and a molecular weight of 399.67 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate
PubChem CID135240598
Molecular FormulaC16H13Cl3N4O2
Molecular Weight399.67 g/mol
Exact Mass398.01
IUPAC Nametert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(C#N)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H13Cl3N4O2/c1-16(2,3)25-15(24)23-14-12(21-10(7-20)13(19)22-14)8-5-4-6-9(17)11(8)18/h4-6H,1-3H3,(H,22,23,24)
InChIKeyYXIXZNQOBMAWNK-UHFFFAOYSA-N
XLogP5.32
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dichlorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazine-2-carboxylic acid
CID 175390897
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 155089509
tert-butyl N-(5-bromo-6-chloro-3-hydroxy-2-pyridinyl)carbamate
CID 71743183
3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 90693702
tert-butyl N-(2-amino-6-chlorophenoxy)carbonylcarbamate
CID 170155819
tert-butyl N-[(2,3-dichlorophenyl)sulfonylamino]carbamate
CID 8500966
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 158451234
tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate
CID 156805976
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate (CID 135240598) is tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(Cl)c(C#N)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate?
The InChIKey is YXIXZNQOBMAWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N4O2/c1-16(2,3)25-15(24)23-14-12(21-10(7-20)13(19)22-14)8-5-4-6-9(17)11(8)18/h4-6H,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate?
tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate has a molecular weight of 399.67 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-5-cyano-3-(2,3-dichlorophenyl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 135240598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).