5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride

C23H13Cl3N4O5 — CID 70700350

IUPAC5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
SMILESCl.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(Nc3nc(Cl)nc(Cl)n3)ccc21
InChIInChI=1S/C23H12Cl2N4O5.ClH/c24-20-27-21(25)29-22(28-20)26-10-1-4-13-16(7-10)23(34-19(13)32)14-5-2-11(30)8-17(14)33-18-9-12(31)3-6-15(18)23;/h1-9,30-31H,(H,26,27,28,29);1H
InChIKeyYCNJSGSAWXHZEO-UHFFFAOYSA-N
MW531.74 g/mol
LogP5.32
Rot. Bonds2

About 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride (PubChem CID 70700350) has the molecular formula C23H13Cl3N4O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride.

Molecular Properties

Compound Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
PubChem CID70700350
Molecular FormulaC23H13Cl3N4O5
Molecular Weight531.74 g/mol
Exact Mass530.00
IUPAC Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
SMILESCl.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(Nc3nc(Cl)nc(Cl)n3)ccc21
InChIInChI=1S/C23H12Cl2N4O5.ClH/c24-20-27-21(25)29-22(28-20)26-10-1-4-13-16(7-10)23(34-19(13)32)14-5-2-11(30)8-17(14)33-18-9-12(31)3-6-15(18)23;/h1-9,30-31H,(H,26,27,28,29);1H
InChIKeyYCNJSGSAWXHZEO-UHFFFAOYSA-N
XLogP5.32
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 100914472
6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 100914473
3',6'-dihydroxy-6-[(4-methoxy-1,3,5-triazin-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54070991
3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10276183
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
azane;4,5-dichlorotriazine;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 166769503
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
CID 70191033
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride (CID 70700350) is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride.
What is the SMILES notation for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The canonical SMILES for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride is Cl.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(Nc3nc(Cl)nc(Cl)n3)ccc21.
What is the InChIKey of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
The InChIKey is YCNJSGSAWXHZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2N4O5.ClH/c24-20-27-21(25)29-22(28-20)26-10-1-4-13-16(7-10)23(34-19(13)32)14-5-2-11(30)8-17(14)33-18-9-12(31)3-6-15(18)23;/h1-9,30-31H,(H,26,27,28,29);1H.
What are the key properties of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride?
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride has a molecular weight of 531.74 g/mol, XLogP of 5.32, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride is sourced from PubChem (CID 70700350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).