methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate

C17H19FN4O3 — CID 58056040

IUPACmethyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
SMILESCO/C(N)=N\C(C)c1cc(CC(=O)c2cnc(OC)cn2)ccc1F
InChIInChI=1S/C17H19FN4O3/c1-10(22-17(19)25-3)12-6-11(4-5-13(12)18)7-15(23)14-8-21-16(24-2)9-20-14/h4-6,8-10H,7H2,1-3H3,(H2,19,22)
InChIKeyRUNBYHKZUNVHGJ-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.07
Rot. Bonds6

About methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate

methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate (PubChem CID 58056040) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
PubChem CID58056040
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Namemethyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
SMILESCO/C(N)=N\C(C)c1cc(CC(=O)c2cnc(OC)cn2)ccc1F
InChIInChI=1S/C17H19FN4O3/c1-10(22-17(19)25-3)12-6-11(4-5-13(12)18)7-15(23)14-8-21-16(24-2)9-20-14/h4-6,8-10H,7H2,1-3H3,(H2,19,22)
InChIKeyRUNBYHKZUNVHGJ-UHFFFAOYSA-N
XLogP2.07
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.07
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'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate
CID 58056053
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-[(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'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58055966
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
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
5-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-2-methoxypyridine
CID 175294527
methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58055885
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58449098
methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58056010
[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate
CID 118441130

Frequently Asked Questions

What is the IUPAC name of methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate?
The IUPAC name of methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate (CID 58056040) is methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate.
What is the SMILES notation for methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate?
The canonical SMILES for methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate is CO/C(N)=N\C(C)c1cc(CC(=O)c2cnc(OC)cn2)ccc1F.
What is the InChIKey of methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate?
The InChIKey is RUNBYHKZUNVHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-10(22-17(19)25-3)12-6-11(4-5-13(12)18)7-15(23)14-8-21-16(24-2)9-20-14/h4-6,8-10H,7H2,1-3H3,(H2,19,22).
What are the key properties of methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate?
methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate has a molecular weight of 346.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate is sourced from PubChem (CID 58056040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).