2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol

C26H20ClF4N3O4 — CID 135652219

IUPAC2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol
SMILESCOc1ccc(-c2c(-c3ccc(OCc4ccc(F)cc4Cl)cc3O)nc(N)nc2C(F)(F)F)cc1OC
InChIInChI=1S/C26H20ClF4N3O4/c1-36-20-8-4-13(9-21(20)37-2)22-23(33-25(32)34-24(22)26(29,30)31)17-7-6-16(11-19(17)35)38-12-14-3-5-15(28)10-18(14)27/h3-11,35H,12H2,1-2H3,(H2,32,33,34)
InChIKeyNAXDGNUAFTZODA-UHFFFAOYSA-N
MW549.91 g/mol
LogP6.51
Rot. Bonds7

About 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol

2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol (PubChem CID 135652219) has the molecular formula C26H20ClF4N3O4 and a molecular weight of 549.91 g/mol. Its IUPAC name is 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol
PubChem CID135652219
Molecular FormulaC26H20ClF4N3O4
Molecular Weight549.91 g/mol
Exact Mass549.11
IUPAC Name2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol
SMILESCOc1ccc(-c2c(-c3ccc(OCc4ccc(F)cc4Cl)cc3O)nc(N)nc2C(F)(F)F)cc1OC
InChIInChI=1S/C26H20ClF4N3O4/c1-36-20-8-4-13(9-21(20)37-2)22-23(33-25(32)34-24(22)26(29,30)31)17-7-6-16(11-19(17)35)38-12-14-3-5-15(28)10-18(14)27/h3-11,35H,12H2,1-2H3,(H2,32,33,34)
InChIKeyNAXDGNUAFTZODA-UHFFFAOYSA-N
XLogP6.51
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-amino-5-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(4-methylphenyl)methoxy]phenol
CID 2035965
2-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2-fluorophenyl)methoxy]phenol
CID 135652185
2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
CID 135582824
5-[(4-fluorophenyl)methoxy]-2-[5-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]phenol
CID 135651708
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881
5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3,4-oxadiazol-2-amine
CID 91681818
5-[(3-chlorophenyl)methoxy]-2-[5-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]phenol
CID 135651291
5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol
CID 3647867
5-methoxy-2-[5-(4-methoxyphenyl)-2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
CID 2035295
2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol
CID 135651332
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol?
The IUPAC name of 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol (CID 135652219) is 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol.
What is the SMILES notation for 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol?
The canonical SMILES for 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol is COc1ccc(-c2c(-c3ccc(OCc4ccc(F)cc4Cl)cc3O)nc(N)nc2C(F)(F)F)cc1OC.
What is the InChIKey of 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol?
The InChIKey is NAXDGNUAFTZODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O4/c1-36-20-8-4-13(9-21(20)37-2)22-23(33-25(32)34-24(22)26(29,30)31)17-7-6-16(11-19(17)35)38-12-14-3-5-15(28)10-18(14)27/h3-11,35H,12H2,1-2H3,(H2,32,33,34).
What are the key properties of 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol?
2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol has a molecular weight of 549.91 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(2-chloro-4-fluorophenyl)methoxy]phenol is sourced from PubChem (CID 135652219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).