4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid

C21H20N4O2 — CID 113193280

IUPAC4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(N2CCCc3ccccc32)n1
InChIInChI=1S/C21H20N4O2/c1-14-22-19(24-17-10-8-16(9-11-17)21(26)27)13-20(23-14)25-12-4-6-15-5-2-3-7-18(15)25/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyKNLIFIJQACJDIA-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.31
Rot. Bonds4

About 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid

4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193280) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193280
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(N2CCCc3ccccc32)n1
InChIInChI=1S/C21H20N4O2/c1-14-22-19(24-17-10-8-16(9-11-17)21(26)27)13-20(23-14)25-12-4-6-15-5-2-3-7-18(15)25/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyKNLIFIJQACJDIA-UHFFFAOYSA-N
XLogP4.31
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

6-(2,3-dihydroindol-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112877083
N-(4-bromophenyl)-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-amine
CID 112877245
6-(2,3-dihydroindol-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112877270
4-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193343
N-(4-acetylphenyl)-6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 112848790
2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877330
N-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 112877336
ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877329
6-(3,4-dihydro-2H-quinolin-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848407
N-[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865139
[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112848635
3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877287

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193280) is 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)cc(N2CCCc3ccccc32)n1.
What is the InChIKey of 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KNLIFIJQACJDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-22-19(24-17-10-8-16(9-11-17)21(26)27)13-20(23-14)25-12-4-6-15-5-2-3-7-18(15)25/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 360.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).