4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol

C14H12ClN5O2 — CID 556948

IUPAC4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1
InChIInChI=1S/C14H12ClN5O2/c15-12-18-13(16-8-11-2-1-7-22-11)20-14(19-12)17-9-3-5-10(21)6-4-9/h1-7,21H,8H2,(H2,16,17,18,19,20)
InChIKeyKUCPQPDPLGDNEI-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.18
Rot. Bonds5

About 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol

4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 556948) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol
PubChem CID556948
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1
InChIInChI=1S/C14H12ClN5O2/c15-12-18-13(16-8-11-2-1-7-22-11)20-14(19-12)17-9-3-5-10(21)6-4-9/h1-7,21H,8H2,(H2,16,17,18,19,20)
InChIKeyKUCPQPDPLGDNEI-UHFFFAOYSA-N
XLogP3.18
TPSA96.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-N-furan-2-ylmethyl-N'-(4-methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
CID 694087
6-Chloro-N-(2,4-dimethoxy-phenyl)-N'-furan-2-ylmethyl-[1,3,5]triazine-2,4-diamine
CID 1095341
N2-(furan-2-ylmethyl)-N4-(4-methoxyphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine
CID 1158981
6-Ethoxy-N-(2-fluoro-phenyl)-N'-furan-2-ylmethyl-[1,3,5]triazine-2,4-diamine
CID 3146878
4-{[4-[(Furan-2-ylmethyl)-amino]-6-(4-methoxy-phenylamino)-[1,3,5]triazin-2-yl]-hydrazonomethyl}-phenol
CID 135495769
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine
CID 790413
6-Ethoxy-N-furan-2-ylmethyl-N'-(4-methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
CID 650272
6-chloro-N-(furan-2-ylmethyl)-N'-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 4644421
N~2~-(2-furylmethyl)-N~4~,N~6~-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4089891
2-N-(2-fluorophenyl)-4-N-(furan-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 1158965
2-N,4-N-bis(4-fluorophenyl)-6-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 134140226
2-N-(4-fluorophenyl)-6-N-(furan-2-ylmethyl)-4-N-phenyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 134156399

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol (CID 556948) is 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol is Oc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1.
What is the InChIKey of 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is KUCPQPDPLGDNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c15-12-18-13(16-8-11-2-1-7-22-11)20-14(19-12)17-9-3-5-10(21)6-4-9/h1-7,21H,8H2,(H2,16,17,18,19,20).
What are the key properties of 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol?
4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 317.74 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 556948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).