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

C26H30N4O5 — CID 167193789

IUPAC3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol
SMILESCOc1cccc(OC)c1N1C(CCC(C)C)=NC(O)=C(Cc2ccc(-c3ncon3)cc2)C1O
InChIInChI=1S/C26H30N4O5/c1-16(2)8-13-22-28-25(31)19(14-17-9-11-18(12-10-17)24-27-15-35-29-24)26(32)30(22)23-20(33-3)6-5-7-21(23)34-4/h5-7,9-12,15-16,26,31-32H,8,13-14H2,1-4H3
InChIKeyUCXBFUVJXVDNNF-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.74
Rot. Bonds9

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

3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol (PubChem CID 167193789) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol
PubChem CID167193789
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol
SMILESCOc1cccc(OC)c1N1C(CCC(C)C)=NC(O)=C(Cc2ccc(-c3ncon3)cc2)C1O
InChIInChI=1S/C26H30N4O5/c1-16(2)8-13-22-28-25(31)19(14-17-9-11-18(12-10-17)24-27-15-35-29-24)26(32)30(22)23-20(33-3)6-5-7-21(23)34-4/h5-7,9-12,15-16,26,31-32H,8,13-14H2,1-4H3
InChIKeyUCXBFUVJXVDNNF-UHFFFAOYSA-N
XLogP4.74
TPSA113.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxy-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrimidin-4-one
CID 137204210
4-(1,2,4-oxadiazol-3-yl)phenol
CID 135760588
formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine
CID 154907219
3-methoxy-2-(3-methylbutyl)phenol
CID 141105088
3-[4-(chloromethyl)phenyl]-1,2,4-oxadiazole
CID 134817589
3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 57176807
N-[(2R)-1-methoxypropan-2-yl]-4-(1,2,4-oxadiazol-3-yl)benzamide
CID 154835530
N-[2-[(2-methoxyphenoxy)methyl]phenyl]-3-(1,2,4-oxadiazol-3-yl)benzamide
CID 167752994
2-[2-[(2-methoxyphenyl)methyl]-1,3-oxazol-5-yl]propan-1-ol
CID 115086826
N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227482
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 155492230

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol (CID 167193789) is 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol is COc1cccc(OC)c1N1C(CCC(C)C)=NC(O)=C(Cc2ccc(-c3ncon3)cc2)C1O.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol?
The InChIKey is UCXBFUVJXVDNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16(2)8-13-22-28-25(31)19(14-17-9-11-18(12-10-17)24-27-15-35-29-24)26(32)30(22)23-20(33-3)6-5-7-21(23)34-4/h5-7,9-12,15-16,26,31-32H,8,13-14H2,1-4H3.
What are the key properties of 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol?
3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol has a molecular weight of 478.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-2-(3-methylbutyl)-5-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4H-pyrimidine-4,6-diol is sourced from PubChem (CID 167193789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).