1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one

C26H31N3O5 — CID 67962826

IUPAC1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one
SMILESCOc1ccc(CCNc2cc(-c3cccc(OC(C)(C)C(=O)CCO)c3)nc(OC)n2)cc1
InChIInChI=1S/C26H31N3O5/c1-26(2,23(31)13-15-30)34-21-7-5-6-19(16-21)22-17-24(29-25(28-22)33-4)27-14-12-18-8-10-20(32-3)11-9-18/h5-11,16-17,30H,12-15H2,1-4H3,(H,27,28,29)
InChIKeyFAHMTSKFRBGZHX-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.92
Rot. Bonds12

About 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one

1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one (PubChem CID 67962826) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one
PubChem CID67962826
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one
SMILESCOc1ccc(CCNc2cc(-c3cccc(OC(C)(C)C(=O)CCO)c3)nc(OC)n2)cc1
InChIInChI=1S/C26H31N3O5/c1-26(2,23(31)13-15-30)34-21-7-5-6-19(16-21)22-17-24(29-25(28-22)33-4)27-14-12-18-8-10-20(32-3)11-9-18/h5-11,16-17,30H,12-15H2,1-4H3,(H,27,28,29)
InChIKeyFAHMTSKFRBGZHX-UHFFFAOYSA-N
XLogP3.92
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one
CID 58990372
[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol
CID 67962810
2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile
CID 53321838
2-methoxy-6-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 141138699
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine
CID 143652183
N-ethyl-3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 69074310
4-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-methylbenzamide
CID 143652230
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrimidin-4-amine
CID 11625845
acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine
CID 143652148
ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate
CID 143652237
2-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenol
CID 135509970
N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide
CID 143218984

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one?
The IUPAC name of 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one (CID 67962826) is 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one.
What is the SMILES notation for 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one?
The canonical SMILES for 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one is COc1ccc(CCNc2cc(-c3cccc(OC(C)(C)C(=O)CCO)c3)nc(OC)n2)cc1.
What is the InChIKey of 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one?
The InChIKey is FAHMTSKFRBGZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-26(2,23(31)13-15-30)34-21-7-5-6-19(16-21)22-17-24(29-25(28-22)33-4)27-14-12-18-8-10-20(32-3)11-9-18/h5-11,16-17,30H,12-15H2,1-4H3,(H,27,28,29).
What are the key properties of 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one?
1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one has a molecular weight of 465.55 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one is sourced from PubChem (CID 67962826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).