methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate

C21H19N5O3 — CID 88896529

IUPACmethyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
SMILESCONc1ncc2c(n1)c(Nc1cccc(C)c1)nc1cc(C(=O)OC)ccc12
InChIInChI=1S/C21H19N5O3/c1-12-5-4-6-14(9-12)23-19-18-16(11-22-21(25-18)26-29-3)15-8-7-13(20(27)28-2)10-17(15)24-19/h4-11H,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyIATVYEQVBYYMIM-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.99
Rot. Bonds5

About methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate

methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate (PubChem CID 88896529) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
PubChem CID88896529
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Namemethyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
SMILESCONc1ncc2c(n1)c(Nc1cccc(C)c1)nc1cc(C(=O)OC)ccc12
InChIInChI=1S/C21H19N5O3/c1-12-5-4-6-14(9-12)23-19-18-16(11-22-21(25-18)26-29-3)15-8-7-13(20(27)28-2)10-17(15)24-19/h4-11H,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyIATVYEQVBYYMIM-UHFFFAOYSA-N
XLogP3.99
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 69264255
methyl 2-methyl-5-(3-methylanilino)imidazo[1,2-c]quinazoline-8-carboxylate
CID 168967600
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
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 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
CID 56949020
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109265533
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 161096043
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate?
The IUPAC name of methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate (CID 88896529) is methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate?
The canonical SMILES for methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate is CONc1ncc2c(n1)c(Nc1cccc(C)c1)nc1cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate?
The InChIKey is IATVYEQVBYYMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12-5-4-6-14(9-12)23-19-18-16(11-22-21(25-18)26-29-3)15-8-7-13(20(27)28-2)10-17(15)24-19/h4-11H,1-3H3,(H,23,24)(H,22,25,26).
What are the key properties of methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate?
methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate is sourced from PubChem (CID 88896529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).