(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid

C18H20N4O3 — CID 163952821

IUPAC(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2C(Nc2ncccn2)C(C)[C@@H]1C
InChIInChI=1S/C18H20N4O3/c1-10-11(2)22(12(3)23)15-6-5-13(17(24)25)9-14(15)16(10)21-18-19-7-4-8-20-18/h4-11,16H,1-3H3,(H,24,25)(H,19,20,21)/t10?,11-,16?/m0/s1
InChIKeySAUOBYQMZZYWMV-CSJGVYOVSA-N
MW340.38 g/mol
LogP2.72
Rot. Bonds3

About (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid

(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 163952821) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID163952821
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2C(Nc2ncccn2)C(C)[C@@H]1C
InChIInChI=1S/C18H20N4O3/c1-10-11(2)22(12(3)23)15-6-5-13(17(24)25)9-14(15)16(10)21-18-19-7-4-8-20-18/h4-11,16H,1-3H3,(H,24,25)(H,19,20,21)/t10?,11-,16?/m0/s1
InChIKeySAUOBYQMZZYWMV-CSJGVYOVSA-N
XLogP2.72
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 90435024
1-acetyl-4-[(5-cyanopyrazin-2-yl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 118948296
(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131745662
ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081329
(2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435256
(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434845
(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 144701745
4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one
CID 118660483
1-[2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123236683
(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 139326244
tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 118674131
1-[(2S,3R,4R)-6-(4-aminopiperidin-1-yl)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472011

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 163952821) is (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid is CC(=O)N1c2ccc(C(=O)O)cc2C(Nc2ncccn2)C(C)[C@@H]1C.
What is the InChIKey of (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is SAUOBYQMZZYWMV-CSJGVYOVSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-10-11(2)22(12(3)23)15-6-5-13(17(24)25)9-14(15)16(10)21-18-19-7-4-8-20-18/h4-11,16H,1-3H3,(H,24,25)(H,19,20,21)/t10?,11-,16?/m0/s1.
What are the key properties of (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 163952821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).