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

C28H29F6N5O2 — CID 11497930

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-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)c2ncccn2)CC1CC
InChIInChI=1S/C28H29F6N5O2/c1-5-21-14-23(22-10-16(3)37-17(4)24(22)39(21)26(40)41-6-2)38(25-35-8-7-9-36-25)15-18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h7-13,21,23H,5-6,14-15H2,1-4H3
InChIKeyUZEODQQXQZGWDY-UHFFFAOYSA-N
MW581.56 g/mol
LogP7.42
Rot. Bonds6

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11497930) has the molecular formula C28H29F6N5O2 and a molecular weight of 581.56 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-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-pyrimidin-2-ylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID11497930
Molecular FormulaC28H29F6N5O2
Molecular Weight581.56 g/mol
Exact Mass581.22
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-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)c2ncccn2)CC1CC
InChIInChI=1S/C28H29F6N5O2/c1-5-21-14-23(22-10-16(3)37-17(4)24(22)39(21)26(40)41-6-2)38(25-35-8-7-9-36-25)15-18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h7-13,21,23H,5-6,14-15H2,1-4H3
InChIKeyUZEODQQXQZGWDY-UHFFFAOYSA-N
XLogP7.42
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-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-pyrimidin-2-ylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11497930) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-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-pyrimidin-2-ylamino]-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-pyrimidin-2-ylamino]-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)c2ncccn2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is UZEODQQXQZGWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N5O2/c1-5-21-14-23(22-10-16(3)37-17(4)24(22)39(21)26(40)41-6-2)38(25-35-8-7-9-36-25)15-18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h7-13,21,23H,5-6,14-15H2,1-4H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 581.56 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11497930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).