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

C31H35F6N5O3S — CID 11527608

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methylsulfanylethoxy)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(OCCSC)cn2)CC1CC
InChIInChI=1S/C31H35F6N5O3S/c1-6-23-14-26(25-10-18(3)40-19(4)27(25)42(23)29(43)44-7-2)41(28-38-15-24(16-39-28)45-8-9-46-5)17-20-11-21(30(32,33)34)13-22(12-20)31(35,36)37/h10-13,15-16,23,26H,6-9,14,17H2,1-5H3
InChIKeyJSHVHRYGMTYONG-UHFFFAOYSA-N
MW671.71 g/mol
LogP8.16
Rot. Bonds10

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11527608) has the molecular formula C31H35F6N5O3S and a molecular weight of 671.71 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID11527608
Molecular FormulaC31H35F6N5O3S
Molecular Weight671.71 g/mol
Exact Mass671.24
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methylsulfanylethoxy)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(OCCSC)cn2)CC1CC
InChIInChI=1S/C31H35F6N5O3S/c1-6-23-14-26(25-10-18(3)40-19(4)27(25)42(23)29(43)44-7-2)41(28-38-15-24(16-39-28)45-8-9-46-5)17-20-11-21(30(32,33)34)13-22(12-20)31(35,36)37/h10-13,15-16,23,26H,6-9,14,17H2,1-5H3
InChIKeyJSHVHRYGMTYONG-UHFFFAOYSA-N
XLogP8.16
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.71
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11527608) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)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-methylsulfanylethoxy)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(OCCSC)cn2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is JSHVHRYGMTYONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F6N5O3S/c1-6-23-14-26(25-10-18(3)40-19(4)27(25)42(23)29(43)44-7-2)41(28-38-15-24(16-39-28)45-8-9-46-5)17-20-11-21(30(32,33)34)13-22(12-20)31(35,36)37/h10-13,15-16,23,26H,6-9,14,17H2,1-5H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 671.71 g/mol, XLogP of 8.16, 10 rotatable bonds, 0 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-methylsulfanylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11527608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).