3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol

C25H24Cl2N4O6S — CID 22322007

IUPAC3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol
SMILESCOCOc1cccc(-c2nc(-c3c(Cl)cc(OCC(O)CO)cc3Cl)n(O)c2-c2ccnc(SC)n2)c1
InChIInChI=1S/C25H24Cl2N4O6S/c1-35-13-37-16-5-3-4-14(8-16)22-23(20-6-7-28-25(29-20)38-2)31(34)24(30-22)21-18(26)9-17(10-19(21)27)36-12-15(33)11-32/h3-10,15,32-34H,11-13H2,1-2H3
InChIKeyVYWYVMLTHGOWRA-UHFFFAOYSA-N
MW579.46 g/mol
LogP4.65
Rot. Bonds11

About 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol

3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol (PubChem CID 22322007) has the molecular formula C25H24Cl2N4O6S and a molecular weight of 579.46 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol
PubChem CID22322007
Molecular FormulaC25H24Cl2N4O6S
Molecular Weight579.46 g/mol
Exact Mass578.08
IUPAC Name3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol
SMILESCOCOc1cccc(-c2nc(-c3c(Cl)cc(OCC(O)CO)cc3Cl)n(O)c2-c2ccnc(SC)n2)c1
InChIInChI=1S/C25H24Cl2N4O6S/c1-35-13-37-16-5-3-4-14(8-16)22-23(20-6-7-28-25(29-20)38-2)31(34)24(30-22)21-18(26)9-17(10-19(21)27)36-12-15(33)11-32/h3-10,15,32-34H,11-13H2,1-2H3
InChIKeyVYWYVMLTHGOWRA-UHFFFAOYSA-N
XLogP4.65
TPSA131.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine
CID 20829779
[3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol
CID 22322034
[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol
CID 22321981
4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine
CID 22322013
methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate
CID 69034510
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-[3-[(1S)-1-hydroxyethyl]phenoxy]propane-1,2-diol
CID 82849501
3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
CID 136746583
3-(2-methylsulfanylpyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrimidin-7-amine
CID 23000361
6-[3-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 126709039
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol (CID 22322007) is 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol is COCOc1cccc(-c2nc(-c3c(Cl)cc(OCC(O)CO)cc3Cl)n(O)c2-c2ccnc(SC)n2)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol?
The InChIKey is VYWYVMLTHGOWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O6S/c1-35-13-37-16-5-3-4-14(8-16)22-23(20-6-7-28-25(29-20)38-2)31(34)24(30-22)21-18(26)9-17(10-19(21)27)36-12-15(33)11-32/h3-10,15,32-34H,11-13H2,1-2H3.
What are the key properties of 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol?
3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 579.46 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 22322007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).