ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

C36H44F6N6O4 — CID 11520535

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)CCC(=O)OC(C)(C)C)cn2)CC1CC
InChIInChI=1S/C36H44F6N6O4/c1-9-26-17-29(28-13-21(3)45-22(4)31(28)48(26)33(50)51-10-2)47(20-23-14-24(35(37,38)39)16-25(15-23)36(40,41)42)32-43-18-27(19-44-32)46(8)12-11-30(49)52-34(5,6)7/h13-16,18-19,26,29H,9-12,17,20H2,1-8H3
InChIKeyAKFWYYHZKOZIEI-UHFFFAOYSA-N
MW738.77 g/mol
LogP8.59
Rot. Bonds10

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11520535) has the molecular formula C36H44F6N6O4 and a molecular weight of 738.77 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID11520535
Molecular FormulaC36H44F6N6O4
Molecular Weight738.77 g/mol
Exact Mass738.33
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)CCC(=O)OC(C)(C)C)cn2)CC1CC
InChIInChI=1S/C36H44F6N6O4/c1-9-26-17-29(28-13-21(3)45-22(4)31(28)48(26)33(50)51-10-2)47(20-23-14-24(35(37,38)39)16-25(15-23)36(40,41)42)32-43-18-27(19-44-32)46(8)12-11-30(49)52-34(5,6)7/h13-16,18-19,26,29H,9-12,17,20H2,1-8H3
InChIKeyAKFWYYHZKOZIEI-UHFFFAOYSA-N
XLogP8.59
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11520535) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is CCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)CCC(=O)OC(C)(C)C)cn2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is AKFWYYHZKOZIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F6N6O4/c1-9-26-17-29(28-13-21(3)45-22(4)31(28)48(26)33(50)51-10-2)47(20-23-14-24(35(37,38)39)16-25(15-23)36(40,41)42)32-43-18-27(19-44-32)46(8)12-11-30(49)52-34(5,6)7/h13-16,18-19,26,29H,9-12,17,20H2,1-8H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 738.77 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11520535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).