2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol

C25H19ClF3N3O2 — CID 2035965

IUPAC2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol
SMILESCc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccc(Cl)cc3)c(O)c2)cc1
InChIInChI=1S/C25H19ClF3N3O2/c1-14-2-4-15(5-3-14)13-34-18-10-11-19(20(33)12-18)22-21(16-6-8-17(26)9-7-16)23(25(27,28)29)32-24(30)31-22/h2-12,33H,13H2,1H3,(H2,30,31,32)
InChIKeyYJGKJMVYEFQDQQ-UHFFFAOYSA-N
MW485.89 g/mol
LogP6.66
Rot. Bonds5

About 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol

2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol (PubChem CID 2035965) has the molecular formula C25H19ClF3N3O2 and a molecular weight of 485.89 g/mol. Its IUPAC name is 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol
PubChem CID2035965
Molecular FormulaC25H19ClF3N3O2
Molecular Weight485.89 g/mol
Exact Mass485.11
IUPAC Name2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol
SMILESCc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccc(Cl)cc3)c(O)c2)cc1
InChIInChI=1S/C25H19ClF3N3O2/c1-14-2-4-15(5-3-14)13-34-18-10-11-19(20(33)12-18)22-21(16-6-8-17(26)9-7-16)23(25(27,28)29)32-24(30)31-22/h2-12,33H,13H2,1H3,(H2,30,31,32)
InChIKeyYJGKJMVYEFQDQQ-UHFFFAOYSA-N
XLogP6.66
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol?
The IUPAC name of 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol (CID 2035965) is 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol.
What is the SMILES notation for 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol?
The canonical SMILES for 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol is Cc1ccc(COc2ccc(-c3nc(N)nc(C(F)(F)F)c3-c3ccc(Cl)cc3)c(O)c2)cc1.
What is the InChIKey of 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol?
The InChIKey is YJGKJMVYEFQDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2/c1-14-2-4-15(5-3-14)13-34-18-10-11-19(20(33)12-18)22-21(16-6-8-17(26)9-7-16)23(25(27,28)29)32-24(30)31-22/h2-12,33H,13H2,1H3,(H2,30,31,32).
What are the key properties of 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol?
2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol has a molecular weight of 485.89 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol is sourced from PubChem (CID 2035965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).