2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol

C19H15Cl2F3N4O — CID 21080415

IUPAC2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol
SMILESOc1ccccc1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H15Cl2F3N4O/c20-14-6-5-12(9-15(14)21)27-18-26-10-13(19(22,23)24)17(28-18)25-8-7-11-3-1-2-4-16(11)29/h1-6,9-10,29H,7-8H2,(H2,25,26,27,28)
InChIKeyJPRDJYWYHQQQOA-UHFFFAOYSA-N
MW443.26 g/mol
LogP5.91
Rot. Bonds6

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

2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 21080415) has the molecular formula C19H15Cl2F3N4O and a molecular weight of 443.26 g/mol. Its IUPAC name is 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID21080415
Molecular FormulaC19H15Cl2F3N4O
Molecular Weight443.26 g/mol
Exact Mass442.06
IUPAC Name2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol
SMILESOc1ccccc1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C19H15Cl2F3N4O/c20-14-6-5-12(9-15(14)21)27-18-26-10-13(19(22,23)24)17(28-18)25-8-7-11-3-1-2-4-16(11)29/h1-6,9-10,29H,7-8H2,(H2,25,26,27,28)
InChIKeyJPRDJYWYHQQQOA-UHFFFAOYSA-N
XLogP5.91
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.26
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol (CID 21080415) is 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol is Oc1ccccc1CCNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is JPRDJYWYHQQQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O/c20-14-6-5-12(9-15(14)21)27-18-26-10-13(19(22,23)24)17(28-18)25-8-7-11-3-1-2-4-16(11)29/h1-6,9-10,29H,7-8H2,(H2,25,26,27,28).
What are the key properties of 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol?
2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 443.26 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 21080415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).