5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA

C23H17N3NaO5S — CID 126959976

IUPAC—
SMILESCc1ccc(Nc2ccc3c4c(nc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C23H17N3O5S.Na/c1-12-7-8-15(18(11-12)32(29,30)31)24-16-9-10-17-20-19(16)22(27)14-6-4-3-5-13(14)21(20)25-23(28)26(17)2;/h3-11,24H,1-2H3,(H,29,30,31);
InChIKeyOIMXANZORGDTGW-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.06
Rot. Bonds3

About 5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA

5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA (PubChem CID 126959976) has the molecular formula C23H17N3NaO5S and a molecular weight of 470.46 g/mol.

Molecular Properties

Compound Name5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA
PubChem CID126959976
Molecular FormulaC23H17N3NaO5S
Molecular Weight470.46 g/mol
Exact Mass470.08
IUPAC Name—
SMILESCc1ccc(Nc2ccc3c4c(nc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C23H17N3O5S.Na/c1-12-7-8-15(18(11-12)32(29,30)31)24-16-9-10-17-20-19(16)22(27)14-6-4-3-5-13(14)21(20)25-23(28)26(17)2;/h3-11,24H,1-2H3,(H,29,30,31);
InChIKeyOIMXANZORGDTGW-UHFFFAOYSA-N
XLogP3.06
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
8-(2,4-dimethylanilino)-3-methylbenzo[e]perimidine-2,7-dione
CID 20752022
disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
CID 102054827
4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
CID 143684082
azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate
CID 71432180
4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
CID 58340271
2-[amino-(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonic acid
CID 90316929
3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 136622478
N-ethylmethanesulfonamide;14-methyl-10-(4-methylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 91354209
4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane
CID 143802420
10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 58445104
4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid
CID 88990676

Frequently Asked Questions

What is the IUPAC name of 5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA?
The IUPAC name of 5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA (CID 126959976) is not available.
What is the SMILES notation for 5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA?
The canonical SMILES for 5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA is Cc1ccc(Nc2ccc3c4c(nc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1.[Na].
What is the InChIKey of 5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA?
The InChIKey is OIMXANZORGDTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S.Na/c1-12-7-8-15(18(11-12)32(29,30)31)24-16-9-10-17-20-19(16)22(27)14-6-4-3-5-13(14)21(20)25-23(28)26(17)2;/h3-11,24H,1-2H3,(H,29,30,31);.
What are the key properties of 5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA?
5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA has a molecular weight of 470.46 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA is sourced from PubChem (CID 126959976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).