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

C31H34F6N6O4 — CID 11563753

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)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(NC(=O)COC)cn2)CC1CC
InChIInChI=1S/C31H34F6N6O4/c1-6-23-12-25(24-8-17(3)40-18(4)27(24)43(23)29(45)47-7-2)42(28-38-13-22(14-39-28)41-26(44)16-46-5)15-19-9-20(30(32,33)34)11-21(10-19)31(35,36)37/h8-11,13-14,23,25H,6-7,12,15-16H2,1-5H3,(H,41,44)
InChIKeyBGGNVMZOVHZSAY-UHFFFAOYSA-N
MW668.64 g/mol
LogP7.00
Rot. Bonds9

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)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-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11563753) has the molecular formula C31H34F6N6O4 and a molecular weight of 668.64 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)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-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID11563753
Molecular FormulaC31H34F6N6O4
Molecular Weight668.64 g/mol
Exact Mass668.25
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)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(NC(=O)COC)cn2)CC1CC
InChIInChI=1S/C31H34F6N6O4/c1-6-23-12-25(24-8-17(3)40-18(4)27(24)43(23)29(45)47-7-2)42(28-38-13-22(14-39-28)41-26(44)16-46-5)15-19-9-20(30(32,33)34)11-21(10-19)31(35,36)37/h8-11,13-14,23,25H,6-7,12,15-16H2,1-5H3,(H,41,44)
InChIKeyBGGNVMZOVHZSAY-UHFFFAOYSA-N
XLogP7.00
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.64
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)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-[(2-methoxyacetyl)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-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11563753) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)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-[(2-methoxyacetyl)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-[(2-methoxyacetyl)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(NC(=O)COC)cn2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is BGGNVMZOVHZSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N6O4/c1-6-23-12-25(24-8-17(3)40-18(4)27(24)43(23)29(45)47-7-2)42(28-38-13-22(14-39-28)41-26(44)16-46-5)15-19-9-20(30(32,33)34)11-21(10-19)31(35,36)37/h8-11,13-14,23,25H,6-7,12,15-16H2,1-5H3,(H,41,44).
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)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-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 668.64 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11563753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).