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

C25H18ClN5O5 — CID 100914472

IUPAC6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCNc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1
InChIInChI=1S/C25H18ClN5O5/c1-2-27-23-29-22(26)30-24(31-23)28-12-3-6-16-15(9-12)21(34)36-25(16)17-7-4-13(32)10-19(17)35-20-11-14(33)5-8-18(20)25/h3-11,32-33H,2H2,1H3,(H2,27,28,29,30,31)
InChIKeyIWRNETWFPAAGFW-UHFFFAOYSA-N
MW503.90 g/mol
LogP4.68
Rot. Bonds4

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

6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 100914472) has the molecular formula C25H18ClN5O5 and a molecular weight of 503.90 g/mol. Its IUPAC name is 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID100914472
Molecular FormulaC25H18ClN5O5
Molecular Weight503.90 g/mol
Exact Mass503.10
IUPAC Name6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCNc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1
InChIInChI=1S/C25H18ClN5O5/c1-2-27-23-29-22(26)30-24(31-23)28-12-3-6-16-15(9-12)21(34)36-25(16)17-7-4-13(32)10-19(17)35-20-11-14(33)5-8-18(20)25/h3-11,32-33H,2H2,1H3,(H2,27,28,29,30,31)
InChIKeyIWRNETWFPAAGFW-UHFFFAOYSA-N
XLogP4.68
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 70700350
3',6'-dihydroxy-6-[(4-methoxy-1,3,5-triazin-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54070991
7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one
CID 23178629
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
CID 174917065
6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57210379
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
6-chloro-2-N-(3-chlorophenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 53418673
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513

Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 100914472) is 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CCNc1nc(Cl)nc(Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)n1.
What is the InChIKey of 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is IWRNETWFPAAGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O5/c1-2-27-23-29-22(26)30-24(31-23)28-12-3-6-16-15(9-12)21(34)36-25(16)17-7-4-13(32)10-19(17)35-20-11-14(33)5-8-18(20)25/h3-11,32-33H,2H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 503.90 g/mol, XLogP of 4.68, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 100914472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).