ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate

C21H26N4O3 — CID 90434999

IUPACethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@H](Nc1nccc(C)n1)[C@@H](C)[C@H](C)N2C(C)=O
InChIInChI=1S/C21H26N4O3/c1-6-28-20(27)16-7-8-18-17(11-16)19(13(3)14(4)25(18)15(5)26)24-21-22-10-9-12(2)23-21/h7-11,13-14,19H,6H2,1-5H3,(H,22,23,24)/t13-,14-,19+/m0/s1
InChIKeyRWWZAXYCHWSPFO-CKFHNAJUSA-N
MW382.46 g/mol
LogP3.51
Rot. Bonds4

About ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate

ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 90434999) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID90434999
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@H](Nc1nccc(C)n1)[C@@H](C)[C@H](C)N2C(C)=O
InChIInChI=1S/C21H26N4O3/c1-6-28-20(27)16-7-8-18-17(11-16)19(13(3)14(4)25(18)15(5)26)24-21-22-10-9-12(2)23-21/h7-11,13-14,19H,6H2,1-5H3,(H,22,23,24)/t13-,14-,19+/m0/s1
InChIKeyRWWZAXYCHWSPFO-CKFHNAJUSA-N
XLogP3.51
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081329
(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 163952821
1-[(2S,3R,4R)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118660141
2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123751501
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
(3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid
CID 118660203
ethyl (2S,3R,4R)-1-acetyl-4-amino-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 90428501
1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 139527910
1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123812373
1-[2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123236683
ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 139325772

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate (CID 90434999) is ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)[C@H](Nc1nccc(C)n1)[C@@H](C)[C@H](C)N2C(C)=O.
What is the InChIKey of ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is RWWZAXYCHWSPFO-CKFHNAJUSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-6-28-20(27)16-7-8-18-17(11-16)19(13(3)14(4)25(18)15(5)26)24-21-22-10-9-12(2)23-21/h7-11,13-14,19H,6H2,1-5H3,(H,22,23,24)/t13-,14-,19+/m0/s1.
What are the key properties of ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate?
ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 90434999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).