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

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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).