methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate

C20H20N4O3 — CID 58056053

IUPACmethyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate
SMILESCO/C(N)=N\c1c(C)ccc2ccc(CC(=O)c3cnc(OC)cn3)cc12
InChIInChI=1S/C20H20N4O3/c1-12-4-6-14-7-5-13(8-15(14)19(12)24-20(21)27-3)9-17(25)16-10-23-18(26-2)11-22-16/h4-8,10-11H,9H2,1-3H3,(H2,21,24)
InChIKeyLJXZKXMVKBSRCC-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.96
Rot. Bonds5

About methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate

methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate (PubChem CID 58056053) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate
PubChem CID58056053
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate
SMILESCO/C(N)=N\c1c(C)ccc2ccc(CC(=O)c3cnc(OC)cn3)cc12
InChIInChI=1S/C20H20N4O3/c1-12-4-6-14-7-5-13(8-15(14)19(12)24-20(21)27-3)9-17(25)16-10-23-18(26-2)11-22-16/h4-8,10-11H,9H2,1-3H3,(H2,21,24)
InChIKeyLJXZKXMVKBSRCC-UHFFFAOYSA-N
XLogP2.96
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58056040
2-[3-[(8R)-6-amino-8-methyl-5-thia-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 158190731
2-(3-bromo-4-methoxyphenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105083662
1-(5-amino-2-pyridinyl)-2-(3,4-dimethylphenyl)ethanone
CID 116605271
2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 153029357
2-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 157322608
methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58056010
2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 58376923
1-(2-methoxy-4,6-dimethylphenyl)-2-(6-methoxy-3-pyridinyl)ethanone
CID 106680034
5-methoxypyrazine-2-carbonyl chloride
CID 119084220
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;formic acid
CID 157310645
2-[3-(2-amino-4-cyclohexyl-5H-1,3-thiazol-4-yl)phenyl]-1-(5-methoxypyrazin-2-yl)ethanone;4-(3-aminophenyl)-4-cyclohexyl-5H-1,3-thiazol-2-amine
CID 161376689

Frequently Asked Questions

What is the IUPAC name of methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate?
The IUPAC name of methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate (CID 58056053) is methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate.
What is the SMILES notation for methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate?
The canonical SMILES for methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate is CO/C(N)=N\c1c(C)ccc2ccc(CC(=O)c3cnc(OC)cn3)cc12.
What is the InChIKey of methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate?
The InChIKey is LJXZKXMVKBSRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-4-6-14-7-5-13(8-15(14)19(12)24-20(21)27-3)9-17(25)16-10-23-18(26-2)11-22-16/h4-8,10-11H,9H2,1-3H3,(H2,21,24).
What are the key properties of methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate?
methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate has a molecular weight of 364.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate is sourced from PubChem (CID 58056053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).