4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

C26H29FN2O6 — CID 162241747

IUPAC4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2ncc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
InChIInChI=1S/C26H29FN2O6/c1-16-13-18(5-7-19(16)27)24-23(34-4)15-28-25(29-24)26(2,32)10-9-20(31)17-6-8-21(35-12-11-30)22(14-17)33-3/h5-8,13-15,30,32H,9-12H2,1-4H3
InChIKeyOYKVQEDFYBEUAK-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.85
Rot. Bonds11

About 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 162241747) has the molecular formula C26H29FN2O6 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

Compound Name4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
PubChem CID162241747
Molecular FormulaC26H29FN2O6
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2ncc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
InChIInChI=1S/C26H29FN2O6/c1-16-13-18(5-7-19(16)27)24-23(34-4)15-28-25(29-24)26(2,32)10-9-20(31)17-6-8-21(35-12-11-30)22(14-17)33-3/h5-8,13-15,30,32H,9-12H2,1-4H3
InChIKeyOYKVQEDFYBEUAK-UHFFFAOYSA-N
XLogP3.85
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 158184316
(4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 158950146
1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167601027
(4S)-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;(4R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;(4S)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;(4R)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one
CID 167595758
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 167569129
4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 159129597
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione
CID 167561694
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167596972
4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one
CID 158611792
1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 167601025
4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 157135657
4-(2-fluoroethoxy)-N-[2-fluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]propyl]-3-methoxybenzamide
CID 144795793

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 162241747) is 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.
What is the SMILES notation for 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The canonical SMILES for 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(C)(O)c2ncc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO.
What is the InChIKey of 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The InChIKey is OYKVQEDFYBEUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O6/c1-16-13-18(5-7-19(16)27)24-23(34-4)15-28-25(29-24)26(2,32)10-9-20(31)17-6-8-21(35-12-11-30)22(14-17)33-3/h5-8,13-15,30,32H,9-12H2,1-4H3.
What are the key properties of 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 484.52 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 162241747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).