1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone

C22H21N5O2 — CID 143638328

IUPAC1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone
SMILESCOCCNc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(C)=O)ccc12
InChIInChI=1S/C22H21N5O2/c1-14(28)15-8-9-17-18-13-24-22(23-10-11-29-2)27-20(18)21(26-19(17)12-15)25-16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyMDMMFYSSBOHKHJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.18
Rot. Bonds7

About 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone

1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone (PubChem CID 143638328) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone
PubChem CID143638328
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone
SMILESCOCCNc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(C)=O)ccc12
InChIInChI=1S/C22H21N5O2/c1-14(28)15-8-9-17-18-13-24-22(23-10-11-29-2)27-20(18)21(26-19(17)12-15)25-16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyMDMMFYSSBOHKHJ-UHFFFAOYSA-N
XLogP4.18
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 88896529
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
3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 69264255
1-[3-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]ethanone
CID 163344818
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
3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326159
3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 89140494
2-(3-acetylanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251797
N-(3-acetylphenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853174
5-anilino-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227713
N-(3-acetylphenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259587
N-[4-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112880342

Frequently Asked Questions

What is the IUPAC name of 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone?
The IUPAC name of 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone (CID 143638328) is 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone?
The canonical SMILES for 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone is COCCNc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(C)=O)ccc12.
What is the InChIKey of 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone?
The InChIKey is MDMMFYSSBOHKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14(28)15-8-9-17-18-13-24-22(23-10-11-29-2)27-20(18)21(26-19(17)12-15)25-16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,25,26)(H,23,24,27).
What are the key properties of 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone?
1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone has a molecular weight of 387.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone is sourced from PubChem (CID 143638328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).