ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate

C23H26N2O3 — CID 123182715

IUPACethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCC.COC(=O)CCc1ccc(OCc2ccnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N2O3.C2H6/c1-25-20(24)12-9-16-7-10-19(11-8-16)26-15-18-13-14-22-21(23-18)17-5-3-2-4-6-17;1-2/h2-8,10-11,13-14H,9,12,15H2,1H3;1-2H3
InChIKeyREFGYPHYWVVDLY-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.85
Rot. Bonds7

About ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate

ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate (PubChem CID 123182715) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate
PubChem CID123182715
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nameethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCC.COC(=O)CCc1ccc(OCc2ccnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N2O3.C2H6/c1-25-20(24)12-9-16-7-10-19(11-8-16)26-15-18-13-14-22-21(23-18)17-5-3-2-4-6-17;1-2/h2-8,10-11,13-14H,9,12,15H2,1H3;1-2H3
InChIKeyREFGYPHYWVVDLY-UHFFFAOYSA-N
XLogP4.85
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate?
The IUPAC name of ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate (CID 123182715) is ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate?
The canonical SMILES for ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate is CC.COC(=O)CCc1ccc(OCc2ccnc(-c3ccccc3)n2)cc1.
What is the InChIKey of ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate?
The InChIKey is REFGYPHYWVVDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C2H6/c1-25-20(24)12-9-16-7-10-19(11-8-16)26-15-18-13-14-22-21(23-18)17-5-3-2-4-6-17;1-2/h2-8,10-11,13-14H,9,12,15H2,1H3;1-2H3.
What are the key properties of ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate?
ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate has a molecular weight of 378.47 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 123182715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).