2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol

C27H27F9N4O — CID 86626755

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
SMILESCCCCN(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(O)cn1
InChIInChI=1S/C27H27F9N4O/c1-3-5-8-39(4-2)23-7-6-19(25(28,29)30)11-18(23)16-40(24-37-13-22(41)14-38-24)15-17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h6-7,9-14,41H,3-5,8,15-16H2,1-2H3
InChIKeyRZEFVNPRVZVOFH-UHFFFAOYSA-N
MW594.52 g/mol
LogP8.07
Rot. Bonds10

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol

2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol (PubChem CID 86626755) has the molecular formula C27H27F9N4O and a molecular weight of 594.52 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
PubChem CID86626755
Molecular FormulaC27H27F9N4O
Molecular Weight594.52 g/mol
Exact Mass594.20
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
SMILESCCCCN(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(O)cn1
InChIInChI=1S/C27H27F9N4O/c1-3-5-8-39(4-2)23-7-6-19(25(28,29)30)11-18(23)16-40(24-37-13-22(41)14-38-24)15-17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h6-7,9-14,41H,3-5,8,15-16H2,1-2H3
InChIKeyRZEFVNPRVZVOFH-UHFFFAOYSA-N
XLogP8.07
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol (CID 86626755) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol is CCCCN(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(O)cn1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The InChIKey is RZEFVNPRVZVOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9N4O/c1-3-5-8-39(4-2)23-7-6-19(25(28,29)30)11-18(23)16-40(24-37-13-22(41)14-38-24)15-17-9-20(26(31,32)33)12-21(10-17)27(34,35)36/h6-7,9-14,41H,3-5,8,15-16H2,1-2H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol has a molecular weight of 594.52 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol is sourced from PubChem (CID 86626755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).