5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C16H13ClN6O2 — CID 1124708

IUPAC5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2NCc2ccco2)cc1Cl
InChIInChI=1S/C16H13ClN6O2/c1-9-4-5-10(7-12(9)17)19-14-13(18-8-11-3-2-6-24-11)20-15-16(21-14)23-25-22-15/h2-7H,8H2,1H3,(H,18,20,22)(H,19,21,23)
InChIKeyHCRJQWQUXKBCRJ-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.92
Rot. Bonds5

About 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 1124708) has the molecular formula C16H13ClN6O2 and a molecular weight of 356.77 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID1124708
Molecular FormulaC16H13ClN6O2
Molecular Weight356.77 g/mol
Exact Mass356.08
IUPAC Name5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2NCc2ccco2)cc1Cl
InChIInChI=1S/C16H13ClN6O2/c1-9-4-5-10(7-12(9)17)19-14-13(18-8-11-3-2-6-24-11)20-15-16(21-14)23-25-22-15/h2-7H,8H2,1H3,(H,18,20,22)(H,19,21,23)
InChIKeyHCRJQWQUXKBCRJ-UHFFFAOYSA-N
XLogP3.92
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-(furan-2-ylmethyl)-5-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 56695679
5-N-tert-butyl-6-N-(3-chloro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 56695489
2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 39861431
5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3094576
N-(3-chloro-4-methylphenyl)-5-piperidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 23910144
N-(3-chloro-4-methylphenyl)-6-(furan-2-ylmethylamino)pyridazine-3-carboxamide
CID 109117441
5-(3-chloro-4-methylanilino)-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 109231384
2-chloro-N-(furan-2-ylmethyl)-8-methyl-7H-purin-6-amine
CID 134481083
2-chloro-4-N-(furan-2-ylmethyl)-6-methylpyrimidine-4,5-diamine
CID 7147199
4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 23484847
2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 39861440
2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889200

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 1124708) is 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1ccc(Nc2nc3nonc3nc2NCc2ccco2)cc1Cl.
What is the InChIKey of 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is HCRJQWQUXKBCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O2/c1-9-4-5-10(7-12(9)17)19-14-13(18-8-11-3-2-6-24-11)20-15-16(21-14)23-25-22-15/h2-7H,8H2,1H3,(H,18,20,22)(H,19,21,23).
What are the key properties of 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 356.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 1124708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).