5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate

C61H50N12O8S — CID 161419561

IUPAC5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate
SMILESCCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)O)ccc12.CCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)OC)ccc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(S(C)(=O)=O)ncc12
InChIInChI=1S/C21H18N4O2.C20H16N4O4S.C20H16N4O2/c1-3-18-22-12-16-15-10-9-13(21(26)27-2)11-17(15)24-20(19(16)25-18)23-14-7-5-4-6-8-14;1-28-19(25)12-8-9-14-15-11-21-20(29(2,26)27)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-2-17-21-11-15-14-9-8-12(20(25)26)10-16(14)23-19(18(15)24-17)22-13-6-4-3-5-7-13/h4-12H,3H2,1-2H3,(H,23,24);3-11H,1-2H3,(H,22,23);3-11H,2H2,1H3,(H,22,23)(H,25,26)
InChIKeyVWNVIAJELPZTBH-UHFFFAOYSA-N
MW1111.21 g/mol
LogP11.56
Rot. Bonds12

About 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate

5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate (PubChem CID 161419561) has the molecular formula C61H50N12O8S and a molecular weight of 1111.21 g/mol. Its IUPAC name is 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate.

Molecular Properties

Compound Name5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate
PubChem CID161419561
Molecular FormulaC61H50N12O8S
Molecular Weight1111.21 g/mol
Exact Mass1110.36
IUPAC Name5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate
SMILESCCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)O)ccc12.CCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)OC)ccc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(S(C)(=O)=O)ncc12
InChIInChI=1S/C21H18N4O2.C20H16N4O4S.C20H16N4O2/c1-3-18-22-12-16-15-10-9-13(21(26)27-2)11-17(15)24-20(19(16)25-18)23-14-7-5-4-6-8-14;1-28-19(25)12-8-9-14-15-11-21-20(29(2,26)27)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-2-17-21-11-15-14-9-8-12(20(25)26)10-16(14)23-19(18(15)24-17)22-13-6-4-3-5-7-13/h4-12H,3H2,1-2H3,(H,23,24);3-11H,1-2H3,(H,22,23);3-11H,2H2,1H3,(H,22,23)(H,25,26)
InChIKeyVWNVIAJELPZTBH-UHFFFAOYSA-N
XLogP11.56
TPSA276.14 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.21
LogP ≤ 511.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-anilino-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-chloro-3-methylsulfanylpyrimido[4,5-c]quinoline-8-carboxylate
CID 159937247
methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 88896529
1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone
CID 143638328
3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 69264255
5-(cyclopropylamino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 58485250
3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326159
methyl 4-anilino-2-methylquinoline-6-carboxylate
CID 730938
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 89140494
3-amino-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 58485097
1-anilinoisoquinoline-6-carboxylic acid
CID 82571407
5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 58485108

Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate?
The IUPAC name of 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate (CID 161419561) is 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate.
What is the SMILES notation for 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate?
The canonical SMILES for 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate is CCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)O)ccc12.CCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)OC)ccc12.COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(S(C)(=O)=O)ncc12.
What is the InChIKey of 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate?
The InChIKey is VWNVIAJELPZTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.C20H16N4O4S.C20H16N4O2/c1-3-18-22-12-16-15-10-9-13(21(26)27-2)11-17(15)24-20(19(16)25-18)23-14-7-5-4-6-8-14;1-28-19(25)12-8-9-14-15-11-21-20(29(2,26)27)24-17(15)18(23-16(14)10-12)22-13-6-4-3-5-7-13;1-2-17-21-11-15-14-9-8-12(20(25)26)10-16(14)23-19(18(15)24-17)22-13-6-4-3-5-7-13/h4-12H,3H2,1-2H3,(H,23,24);3-11H,1-2H3,(H,22,23);3-11H,2H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate?
5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate has a molecular weight of 1111.21 g/mol, XLogP of 11.56, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate is sourced from PubChem (CID 161419561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).