(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane

C24H28ClN3O4 — CID 143726162

IUPAC(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
SMILESCC.OC[C@@H]1C[C@H](O)C[C@H](c2ccc(Cl)c(Cc3ccc(Oc4ncncn4)cc3)c2)O1
InChIInChI=1S/C22H22ClN3O4.C2H6/c23-20-6-3-15(21-10-17(28)9-19(11-27)29-21)8-16(20)7-14-1-4-18(5-2-14)30-22-25-12-24-13-26-22;1-2/h1-6,8,12-13,17,19,21,27-28H,7,9-11H2;1-2H3/t17-,19-,21+;/m0./s1
InChIKeyMSXPKSXQPKQUKO-ACNBTXOESA-N
MW457.96 g/mol
LogP4.51
Rot. Bonds6

About (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane

(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane (PubChem CID 143726162) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane.

Molecular Properties

Compound Name(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
PubChem CID143726162
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
SMILESCC.OC[C@@H]1C[C@H](O)C[C@H](c2ccc(Cl)c(Cc3ccc(Oc4ncncn4)cc3)c2)O1
InChIInChI=1S/C22H22ClN3O4.C2H6/c23-20-6-3-15(21-10-17(28)9-19(11-27)29-21)8-16(20)7-14-1-4-18(5-2-14)30-22-25-12-24-13-26-22;1-2/h1-6,8,12-13,17,19,21,27-28H,7,9-11H2;1-2H3/t17-,19-,21+;/m0./s1
InChIKeyMSXPKSXQPKQUKO-ACNBTXOESA-N
XLogP4.51
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane with MolForge

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Launch Full Analysis

Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638
2-[4-chloro-3-[[4-(1-methoxybutan-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144764118
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424294
2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134485104
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126546570
2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143768214

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The IUPAC name of (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane (CID 143726162) is (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane.
What is the SMILES notation for (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The canonical SMILES for (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane is CC.OC[C@@H]1C[C@H](O)C[C@H](c2ccc(Cl)c(Cc3ccc(Oc4ncncn4)cc3)c2)O1.
What is the InChIKey of (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The InChIKey is MSXPKSXQPKQUKO-ACNBTXOESA-N. The full InChI is InChI=1S/C22H22ClN3O4.C2H6/c23-20-6-3-15(21-10-17(28)9-19(11-27)29-21)8-16(20)7-14-1-4-18(5-2-14)30-22-25-12-24-13-26-22;1-2/h1-6,8,12-13,17,19,21,27-28H,7,9-11H2;1-2H3/t17-,19-,21+;/m0./s1.
What are the key properties of (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane has a molecular weight of 457.96 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane is sourced from PubChem (CID 143726162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).