4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol

C21H20ClF3N4O — CID 18009126

IUPAC4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol
SMILESCc1ccc(Cl)c(N(CCCC(F)(F)F)c2cc(Nc3ccc(O)cc3)ncn2)c1
InChIInChI=1S/C21H20ClF3N4O/c1-14-3-8-17(22)18(11-14)29(10-2-9-21(23,24)25)20-12-19(26-13-27-20)28-15-4-6-16(30)7-5-15/h3-8,11-13,30H,2,9-10H2,1H3,(H,26,27,28)
InChIKeyPRTFIAHIPYHTAJ-UHFFFAOYSA-N
MW436.87 g/mol
LogP6.37
Rot. Bonds7

About 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol

4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol (PubChem CID 18009126) has the molecular formula C21H20ClF3N4O and a molecular weight of 436.87 g/mol. Its IUPAC name is 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol
PubChem CID18009126
Molecular FormulaC21H20ClF3N4O
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol
SMILESCc1ccc(Cl)c(N(CCCC(F)(F)F)c2cc(Nc3ccc(O)cc3)ncn2)c1
InChIInChI=1S/C21H20ClF3N4O/c1-14-3-8-17(22)18(11-14)29(10-2-9-21(23,24)25)20-12-19(26-13-27-20)28-15-4-6-16(30)7-5-15/h3-8,11-13,30H,2,9-10H2,1H3,(H,26,27,28)
InChIKeyPRTFIAHIPYHTAJ-UHFFFAOYSA-N
XLogP6.37
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol (CID 18009126) is 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol is Cc1ccc(Cl)c(N(CCCC(F)(F)F)c2cc(Nc3ccc(O)cc3)ncn2)c1.
What is the InChIKey of 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol?
The InChIKey is PRTFIAHIPYHTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O/c1-14-3-8-17(22)18(11-14)29(10-2-9-21(23,24)25)20-12-19(26-13-27-20)28-15-4-6-16(30)7-5-15/h3-8,11-13,30H,2,9-10H2,1H3,(H,26,27,28).
What are the key properties of 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol?
4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol has a molecular weight of 436.87 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-chloro-5-methyl-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 18009126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).