2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol

C15H15Cl2F3N4O2 — CID 21080586

IUPAC2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H15Cl2F3N4O2/c16-11-2-1-9(7-12(11)17)22-14-21-8-10(15(18,19)20)13(23-14)24(3-5-25)4-6-26/h1-2,7-8,25-26H,3-6H2,(H,21,22,23)
InChIKeySJKMYUVWCPRBOQ-UHFFFAOYSA-N
MW411.21 g/mol
LogP3.34
Rot. Bonds7

About 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol

2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 21080586) has the molecular formula C15H15Cl2F3N4O2 and a molecular weight of 411.21 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID21080586
Molecular FormulaC15H15Cl2F3N4O2
Molecular Weight411.21 g/mol
Exact Mass410.05
IUPAC Name2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H15Cl2F3N4O2/c16-11-2-1-9(7-12(11)17)22-14-21-8-10(15(18,19)20)13(23-14)24(3-5-25)4-6-26/h1-2,7-8,25-26H,3-6H2,(H,21,22,23)
InChIKeySJKMYUVWCPRBOQ-UHFFFAOYSA-N
XLogP3.34
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol (CID 21080586) is 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is SJKMYUVWCPRBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F3N4O2/c16-11-2-1-9(7-12(11)17)22-14-21-8-10(15(18,19)20)13(23-14)24(3-5-25)4-6-26/h1-2,7-8,25-26H,3-6H2,(H,21,22,23).
What are the key properties of 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 411.21 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 21080586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).