2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol

C25H27FN4O5 — CID 167194039

IUPAC2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol
SMILESCCCCC1=NC(O)=C(Cc2ccc(-c3ncon3)cc2F)C(O)N1c1c(OC)cccc1OC
InChIInChI=1S/C25H27FN4O5/c1-4-5-9-21-28-24(31)17(12-15-10-11-16(13-18(15)26)23-27-14-35-29-23)25(32)30(21)22-19(33-2)7-6-8-20(22)34-3/h6-8,10-11,13-14,25,31-32H,4-5,9,12H2,1-3H3
InChIKeyMPLHUCVCCUSDJR-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.63
Rot. Bonds9

About 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol

2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol (PubChem CID 167194039) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol.

Molecular Properties

Compound Name2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol
PubChem CID167194039
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol
SMILESCCCCC1=NC(O)=C(Cc2ccc(-c3ncon3)cc2F)C(O)N1c1c(OC)cccc1OC
InChIInChI=1S/C25H27FN4O5/c1-4-5-9-21-28-24(31)17(12-15-10-11-16(13-18(15)26)23-27-14-35-29-23)25(32)30(21)22-19(33-2)7-6-8-20(22)34-3/h6-8,10-11,13-14,25,31-32H,4-5,9,12H2,1-3H3
InChIKeyMPLHUCVCCUSDJR-UHFFFAOYSA-N
XLogP4.63
TPSA113.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol
CID 167193789
3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxy-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrimidin-4-one
CID 137204210
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 55512514
2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697868
2-butyl-6-methoxyphenol;4-methoxyphenol
CID 174399923
5-tert-butyl-3-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]-1,2,4-oxadiazole
CID 46052926
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
6-butyl-3-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106302
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
N-[[5-(2,6-dimethoxyphenyl)-2-fluorophenyl]methyl]ethanamine
CID 116810961
2-(3-fluoro-4-methoxyphenyl)pyrimidine
CID 134263784

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol?
The IUPAC name of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol (CID 167194039) is 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol.
What is the SMILES notation for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol?
The canonical SMILES for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol is CCCCC1=NC(O)=C(Cc2ccc(-c3ncon3)cc2F)C(O)N1c1c(OC)cccc1OC.
What is the InChIKey of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol?
The InChIKey is MPLHUCVCCUSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-4-5-9-21-28-24(31)17(12-15-10-11-16(13-18(15)26)23-27-14-35-29-23)25(32)30(21)22-19(33-2)7-6-8-20(22)34-3/h6-8,10-11,13-14,25,31-32H,4-5,9,12H2,1-3H3.
What are the key properties of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol?
2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol has a molecular weight of 482.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol is sourced from PubChem (CID 167194039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).