tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate

C16H18ClN3O2 — CID 101043683

IUPACtert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate
SMILESCc1cncc(-c2ccc(NC(=O)OC(C)(C)C)c(Cl)c2)n1
InChIInChI=1S/C16H18ClN3O2/c1-10-8-18-9-14(19-10)11-5-6-13(12(17)7-11)20-15(21)22-16(2,3)4/h5-9H,1-4H3,(H,20,21)
InChIKeyQOERGIFCUMQQFK-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate

tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate (PubChem CID 101043683) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate
PubChem CID101043683
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nametert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate
SMILESCc1cncc(-c2ccc(NC(=O)OC(C)(C)C)c(Cl)c2)n1
InChIInChI=1S/C16H18ClN3O2/c1-10-8-18-9-14(19-10)11-5-6-13(12(17)7-11)20-15(21)22-16(2,3)4/h5-9H,1-4H3,(H,20,21)
InChIKeyQOERGIFCUMQQFK-UHFFFAOYSA-N
XLogP4.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
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tert-butyl N-[6-(5-cyano-3-pyridinyl)-2-methyl-3-pyridinyl]carbamate
CID 130471260
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
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tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
tert-butyl N-[5-(5-amino-1-methylpyrazol-4-yl)-2-chlorophenyl]carbamate
CID 115112487
tert-butyl N-(3,6-dimethylpyridazin-4-yl)carbamate
CID 130934096
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate (CID 101043683) is tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate is Cc1cncc(-c2ccc(NC(=O)OC(C)(C)C)c(Cl)c2)n1.
What is the InChIKey of tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate?
The InChIKey is QOERGIFCUMQQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10-8-18-9-14(19-10)11-5-6-13(12(17)7-11)20-15(21)22-16(2,3)4/h5-9H,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate?
tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 4.45, 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-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate is sourced from PubChem (CID 101043683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).