4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol

C15H9ClF3N5O — CID 22732390

IUPAC4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Cl)c(Nc2cc(C(F)(F)F)nc(-c3cnccn3)n2)c1
InChIInChI=1S/C15H9ClF3N5O/c16-9-2-1-8(25)5-10(9)22-13-6-12(15(17,18)19)23-14(24-13)11-7-20-3-4-21-11/h1-7,25H,(H,22,23,24)
InChIKeyKNADHLLFTNUMBT-UHFFFAOYSA-N
MW367.72 g/mol
LogP4.05
Rot. Bonds3

About 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol

4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (PubChem CID 22732390) has the molecular formula C15H9ClF3N5O and a molecular weight of 367.72 g/mol. Its IUPAC name is 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
PubChem CID22732390
Molecular FormulaC15H9ClF3N5O
Molecular Weight367.72 g/mol
Exact Mass367.04
IUPAC Name4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Cl)c(Nc2cc(C(F)(F)F)nc(-c3cnccn3)n2)c1
InChIInChI=1S/C15H9ClF3N5O/c16-9-2-1-8(25)5-10(9)22-13-6-12(15(17,18)19)23-14(24-13)11-7-20-3-4-21-11/h1-7,25H,(H,22,23,24)
InChIKeyKNADHLLFTNUMBT-UHFFFAOYSA-N
XLogP4.05
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (CID 22732390) is 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is Oc1ccc(Cl)c(Nc2cc(C(F)(F)F)nc(-c3cnccn3)n2)c1.
What is the InChIKey of 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The InChIKey is KNADHLLFTNUMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N5O/c16-9-2-1-8(25)5-10(9)22-13-6-12(15(17,18)19)23-14(24-13)11-7-20-3-4-21-11/h1-7,25H,(H,22,23,24).
What are the key properties of 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol has a molecular weight of 367.72 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22732390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).