4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid

C18H14N6O4 — CID 155202426

IUPAC4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3nonc3nc2Nc2ccc(CO)cc2)cc1
InChIInChI=1S/C18H14N6O4/c25-9-10-1-5-12(6-2-10)19-14-15(22-17-16(21-14)23-28-24-17)20-13-7-3-11(4-8-13)18(26)27/h1-8,25H,9H2,(H,26,27)(H,19,21,23)(H,20,22,24)
InChIKeyDUMWTIOYBOESMS-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.69
Rot. Bonds6

About 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid

4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid (PubChem CID 155202426) has the molecular formula C18H14N6O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid
PubChem CID155202426
Molecular FormulaC18H14N6O4
Molecular Weight378.35 g/mol
Exact Mass378.11
IUPAC Name4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3nonc3nc2Nc2ccc(CO)cc2)cc1
InChIInChI=1S/C18H14N6O4/c25-9-10-1-5-12(6-2-10)19-14-15(22-17-16(21-14)23-28-24-17)20-13-7-3-11(4-8-13)18(26)27/h1-8,25H,9H2,(H,26,27)(H,19,21,23)(H,20,22,24)
InChIKeyDUMWTIOYBOESMS-UHFFFAOYSA-N
XLogP2.69
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid
CID 101183885
5-N,6-N-bis(4-ethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 155560200
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
4-[4-(carboxymethyl)anilino]benzoic acid
CID 82535929
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
4-[4-(pyridin-4-ylmethyl)anilino]benzoic acid
CID 110452968
ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
CID 85033706
5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3094576
4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 87988590
4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
CID 22692967
5-chloro-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 911346
5-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 2844516

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid (CID 155202426) is 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc3nonc3nc2Nc2ccc(CO)cc2)cc1.
What is the InChIKey of 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid?
The InChIKey is DUMWTIOYBOESMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4/c25-9-10-1-5-12(6-2-10)19-14-15(22-17-16(21-14)23-28-24-17)20-13-7-3-11(4-8-13)18(26)27/h1-8,25H,9H2,(H,26,27)(H,19,21,23)(H,20,22,24).
What are the key properties of 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid?
4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid has a molecular weight of 378.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid is sourced from PubChem (CID 155202426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).