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

C30H34F6N6O3 — CID 11707253

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)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-hydroxyethylamino)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11707253) has the molecular formula C30H34F6N6O3 and a molecular weight of 640.63 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
• PubChem CID: 11707253
• Molecular Formula: C30H34F6N6O3
• Molecular Weight: 640.63 g/mol
• Exact Mass: 640.26
• IUPAC Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(NCCO)cn2)CC1CC
• InChI: InChI=1S/C30H34F6N6O3/c1-5-23-13-25(24-9-17(3)40-18(4)26(24)42(23)28(44)45-6-2)41(27-38-14-22(15-39-27)37-7-8-43)16-19-10-20(29(31,32)33)12-21(11-19)30(34,35)36/h9-12,14-15,23,25,37,43H,5-8,13,16H2,1-4H3
• InChIKey: UHRHACANZNZJKU-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)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-hydroxyethylamino)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11707253) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)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-hydroxyethylamino)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-hydroxyethylamino)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(NCCO)cn2)CC1CC.

What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?

The InChIKey is UHRHACANZNZJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N6O3/c1-5-23-13-25(24-9-17(3)40-18(4)26(24)42(23)28(44)45-6-2)41(27-38-14-22(15-39-27)37-7-8-43)16-19-10-20(29(31,32)33)12-21(11-19)30(34,35)36/h9-12,14-15,23,25,37,43H,5-8,13,16H2,1-4H3.

What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)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-hydroxyethylamino)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 640.63 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 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-hydroxyethylamino)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11707253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).