methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate

C21H21F3N4O4 — CID 58168942

IUPACmethyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCN2c1ncc(C(=O)N2CCOCC2)c(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4/c1-31-19(30)14-4-5-16-13(11-14)3-2-6-28(16)20-25-12-15(17(26-20)21(22,23)24)18(29)27-7-9-32-10-8-27/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyYCYPPRROIWABBO-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.84
Rot. Bonds3

About methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate

methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 58168942) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID58168942
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Namemethyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCN2c1ncc(C(=O)N2CCOCC2)c(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4/c1-31-19(30)14-4-5-16-13(11-14)3-2-6-28(16)20-25-12-15(17(26-20)21(22,23)24)18(29)27-7-9-32-10-8-27/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyYCYPPRROIWABBO-UHFFFAOYSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate with MolForge

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Related Compounds

1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414914
methyl 4-[[3-(morpholine-4-carbonyl)quinolin-4-yl]amino]benzoate
CID 53001664
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168822
morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
CID 58168885
methyl 4-chloro-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]benzoate
CID 109153479
1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414909
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
methyl 6-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpyridine-3-carboxylate
CID 102545818
methyl 1-[1-(3,5-dimethoxybenzoyl)piperidine-4-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55759063
fluoro 1-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 142338422
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate (CID 58168942) is methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCCN2c1ncc(C(=O)N2CCOCC2)c(C(F)(F)F)n1.
What is the InChIKey of methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is YCYPPRROIWABBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-31-19(30)14-4-5-16-13(11-14)3-2-6-28(16)20-25-12-15(17(26-20)21(22,23)24)18(29)27-7-9-32-10-8-27/h4-5,11-12H,2-3,6-10H2,1H3.
What are the key properties of methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?
methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 58168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).