methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate

C18H20FN3O3 — CID 141444462

IUPACmethyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1nc(C2CCC(O)CC2)cnc1N
InChIInChI=1S/C18H20FN3O3/c1-25-18(24)15-12(3-2-4-13(15)19)16-17(20)21-9-14(22-16)10-5-7-11(23)8-6-10/h2-4,9-11,23H,5-8H2,1H3,(H2,20,21)
InChIKeyPHGXWFMKCOJDBC-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.67
Rot. Bonds3

About methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate

methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate (PubChem CID 141444462) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate
PubChem CID141444462
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1nc(C2CCC(O)CC2)cnc1N
InChIInChI=1S/C18H20FN3O3/c1-25-18(24)15-12(3-2-4-13(15)19)16-17(20)21-9-14(22-16)10-5-7-11(23)8-6-10/h2-4,9-11,23H,5-8H2,1H3,(H2,20,21)
InChIKeyPHGXWFMKCOJDBC-UHFFFAOYSA-N
XLogP2.67
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118046000
[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl] 2-fluorobenzoate
CID 141444443
methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 118045986
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide
CID 134503773
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
CID 118046404
methyl 4-[3-amino-6-(4-amino-4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 123762473
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 123666225
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
CID 159399709
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 118045534
methyl 2-(4,6-dimethoxypyrimidin-2-yl)-6-fluorobenzoate
CID 67854225
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045371
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate (CID 141444462) is methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1nc(C2CCC(O)CC2)cnc1N.
What is the InChIKey of methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate?
The InChIKey is PHGXWFMKCOJDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-25-18(24)15-12(3-2-4-13(15)19)16-17(20)21-9-14(22-16)10-5-7-11(23)8-6-10/h2-4,9-11,23H,5-8H2,1H3,(H2,20,21).
What are the key properties of methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate?
methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate has a molecular weight of 345.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate is sourced from PubChem (CID 141444462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).