[2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol

C17H11Cl2F3N4O — CID 72695163

IUPAC[2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol
SMILESOCc1c(Cl)cc(-c2cc(Nc3cccc(C(F)(F)F)n3)ncn2)cc1Cl
InChIInChI=1S/C17H11Cl2F3N4O/c18-11-4-9(5-12(19)10(11)7-27)13-6-16(24-8-23-13)26-15-3-1-2-14(25-15)17(20,21)22/h1-6,8,27H,7H2,(H,23,24,25,26)
InChIKeyBPWWEGADKUGJCH-UHFFFAOYSA-N
MW415.20 g/mol
LogP5.10
Rot. Bonds4

About [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol

[2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol (PubChem CID 72695163) has the molecular formula C17H11Cl2F3N4O and a molecular weight of 415.20 g/mol. Its IUPAC name is [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol
PubChem CID72695163
Molecular FormulaC17H11Cl2F3N4O
Molecular Weight415.20 g/mol
Exact Mass414.03
IUPAC Name[2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol
SMILESOCc1c(Cl)cc(-c2cc(Nc3cccc(C(F)(F)F)n3)ncn2)cc1Cl
InChIInChI=1S/C17H11Cl2F3N4O/c18-11-4-9(5-12(19)10(11)7-27)13-6-16(24-8-23-13)26-15-3-1-2-14(25-15)17(20,21)22/h1-6,8,27H,7H2,(H,23,24,25,26)
InChIKeyBPWWEGADKUGJCH-UHFFFAOYSA-N
XLogP5.10
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol?
The IUPAC name of [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol (CID 72695163) is [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol.
What is the SMILES notation for [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol?
The canonical SMILES for [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol is OCc1c(Cl)cc(-c2cc(Nc3cccc(C(F)(F)F)n3)ncn2)cc1Cl.
What is the InChIKey of [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol?
The InChIKey is BPWWEGADKUGJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4O/c18-11-4-9(5-12(19)10(11)7-27)13-6-16(24-8-23-13)26-15-3-1-2-14(25-15)17(20,21)22/h1-6,8,27H,7H2,(H,23,24,25,26).
What are the key properties of [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol?
[2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol has a molecular weight of 415.20 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 72695163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).