2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol

C24H15Cl2F4N3O2 — CID 90053246

IUPAC2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol
SMILESOC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C24H15Cl2F4N3O2/c25-19-5-1-14(7-20(19)26)12-35-17-3-6-22(33-11-17)24(29,30)23(34,15-9-31-13-32-10-15)18-4-2-16(27)8-21(18)28/h1-11,13,34H,12H2
InChIKeyDETRQEMRQKGLRB-UHFFFAOYSA-N
MW524.30 g/mol
LogP6.06
Rot. Bonds7

About 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol

2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol (PubChem CID 90053246) has the molecular formula C24H15Cl2F4N3O2 and a molecular weight of 524.30 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol
PubChem CID90053246
Molecular FormulaC24H15Cl2F4N3O2
Molecular Weight524.30 g/mol
Exact Mass523.05
IUPAC Name2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol
SMILESOC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C24H15Cl2F4N3O2/c25-19-5-1-14(7-20(19)26)12-35-17-3-6-22(33-11-17)24(29,30)23(34,15-9-31-13-32-10-15)18-4-2-16(27)8-21(18)28/h1-11,13,34H,12H2
InChIKeyDETRQEMRQKGLRB-UHFFFAOYSA-N
XLogP6.06
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Cyclobutylmethoxy-4-(6-fluoro-3-pyridyloxy)-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrimidine
CID 10256470
6-(3,4-dichlorophenyl)-4-N-[4-[2-(trifluoromethyl)pyridin-4-yl]oxyphenyl]pyrimidine-2,4-diamine
CID 57833531
4-(2-Chloropyridin-3-yl)oxy-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 58759742
5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine
CID 59231673
2-(5-chloro-2-fluorophenyl)-N-(3-methylpyridin-4-yl)-5-[[3-(trifluoromethoxy)phenyl]methoxy]pyrimidin-4-amine
CID 60100693
5-Fluoro-4-[2-[3-fluoro-4-[6-(trifluoromethyl)pyridin-3-yl]oxyphenyl]ethoxy]-2-phenylmethoxypyrimidine
CID 67959991
4-[2-[5-[4-Chloro-3-(trifluoromethyl)phenoxy]pyridin-2-yl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine
CID 67960545
1-[5-(5-Chloropyridin-2-yl)oxypyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138543
1-[5-[(5-Chloropyridin-2-yl)methoxy]pyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138708
1-[5-(3-Chlorophenoxy)pyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138799
6-[[6-[2-(4-Chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]oxymethyl]pyridine-3-carbonitrile
CID 71138944
1-[5-(5-Chloropyrimidin-2-yl)oxypyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138974

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol (CID 90053246) is 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol is OC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol?
The InChIKey is DETRQEMRQKGLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F4N3O2/c25-19-5-1-14(7-20(19)26)12-35-17-3-6-22(33-11-17)24(29,30)23(34,15-9-31-13-32-10-15)18-4-2-16(27)8-21(18)28/h1-11,13,34H,12H2.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol?
2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol has a molecular weight of 524.30 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol is sourced from PubChem (CID 90053246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).