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

C34H40F6N6O4 — CID 11505838

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-morpholin-4-ylethoxy)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(OCCN3CCOCC3)cn2)CC1CC
InChIInChI=1S/C34H40F6N6O4/c1-5-26-17-29(28-13-21(3)43-22(4)30(28)46(26)32(47)49-6-2)45(20-23-14-24(33(35,36)37)16-25(15-23)34(38,39)40)31-41-18-27(19-42-31)50-12-9-44-7-10-48-11-8-44/h13-16,18-19,26,29H,5-12,17,20H2,1-4H3
InChIKeyKZQZZHIBABZUSU-UHFFFAOYSA-N
MW710.72 g/mol
LogP7.13
Rot. Bonds10

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11505838) has the molecular formula C34H40F6N6O4 and a molecular weight of 710.72 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID11505838
Molecular FormulaC34H40F6N6O4
Molecular Weight710.72 g/mol
Exact Mass710.30
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-morpholin-4-ylethoxy)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(OCCN3CCOCC3)cn2)CC1CC
InChIInChI=1S/C34H40F6N6O4/c1-5-26-17-29(28-13-21(3)43-22(4)30(28)46(26)32(47)49-6-2)45(20-23-14-24(33(35,36)37)16-25(15-23)34(38,39)40)31-41-18-27(19-42-31)50-12-9-44-7-10-48-11-8-44/h13-16,18-19,26,29H,5-12,17,20H2,1-4H3
InChIKeyKZQZZHIBABZUSU-UHFFFAOYSA-N
XLogP7.13
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.72
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11505838) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)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(OCCN3CCOCC3)cn2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is KZQZZHIBABZUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F6N6O4/c1-5-26-17-29(28-13-21(3)43-22(4)30(28)46(26)32(47)49-6-2)45(20-23-14-24(33(35,36)37)16-25(15-23)34(38,39)40)31-41-18-27(19-42-31)50-12-9-44-7-10-48-11-8-44/h13-16,18-19,26,29H,5-12,17,20H2,1-4H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 710.72 g/mol, XLogP of 7.13, 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-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11505838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).