6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C19H14F3N7O — CID 3099893

IUPAC6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccccc1Nc1nc2nonc2nc1NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H14F3N7O/c1-11-6-2-5-9-14(11)24-15-16(26-18-17(25-15)28-30-29-18)27-23-10-12-7-3-4-8-13(12)19(20,21)22/h2-10H,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyCKLHXCDUPAGWKU-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.53
Rot. Bonds5

About 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 3099893) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID3099893
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccccc1Nc1nc2nonc2nc1NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C19H14F3N7O/c1-11-6-2-5-9-14(11)24-15-16(26-18-17(25-15)28-30-29-18)27-23-10-12-7-3-4-8-13(12)19(20,21)22/h2-10H,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyCKLHXCDUPAGWKU-UHFFFAOYSA-N
XLogP4.53
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
CID 135479776
2-[[[6-(2,3-dimethylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135541569
5-N,5-N-dimethyl-6-N-[2-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 56696238
3,4-dimethyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 110504935
4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135520022
4-methyl-2-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135483293
5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6871945
3-methyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 9060609
5-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 92847110
5-N-[(E)-1H-indol-3-ylmethylideneamino]-6-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 137082807
N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
CID 110533144
2,3,5,6-tetrafluoro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 6291151

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 3099893) is 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1ccccc1Nc1nc2nonc2nc1NN=Cc1ccccc1C(F)(F)F.
What is the InChIKey of 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is CKLHXCDUPAGWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O/c1-11-6-2-5-9-14(11)24-15-16(26-18-17(25-15)28-30-29-18)27-23-10-12-7-3-4-8-13(12)19(20,21)22/h2-10H,1H3,(H,24,25,28)(H,26,27,29).
What are the key properties of 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 413.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 3099893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).