3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one

C22H23N3O2 — CID 91226029

IUPAC3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)CCc2ccc(COc3nccc(N)n3)cc2)cc1
InChIInChI=1S/C22H23N3O2/c1-2-16-7-10-19(11-8-16)20(26)12-9-17-3-5-18(6-4-17)15-27-22-24-14-13-21(23)25-22/h3-8,10-11,13-14H,2,9,12,15H2,1H3,(H2,23,24,25)
InChIKeyZPZWETBMTIRTFS-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.02
Rot. Bonds8

About 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one

3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one (PubChem CID 91226029) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one
PubChem CID91226029
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)CCc2ccc(COc3nccc(N)n3)cc2)cc1
InChIInChI=1S/C22H23N3O2/c1-2-16-7-10-19(11-8-16)20(26)12-9-17-3-5-18(6-4-17)15-27-22-24-14-13-21(23)25-22/h3-8,10-11,13-14H,2,9,12,15H2,1H3,(H2,23,24,25)
InChIKeyZPZWETBMTIRTFS-UHFFFAOYSA-N
XLogP4.02
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-[(4-methylphenyl)methoxy]pyrimidin-4-amine
CID 166473497
N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 86657016
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695
2-[(4-ethylphenyl)methyl]pyrimidin-4-amine
CID 82284409
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
3-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 115601483
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
4-(4-ethylphenyl)-4-oxo-N-phenylmethoxybutanamide
CID 32577468
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one?
The IUPAC name of 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one (CID 91226029) is 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one is CCc1ccc(C(=O)CCc2ccc(COc3nccc(N)n3)cc2)cc1.
What is the InChIKey of 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one?
The InChIKey is ZPZWETBMTIRTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-2-16-7-10-19(11-8-16)20(26)12-9-17-3-5-18(6-4-17)15-27-22-24-14-13-21(23)25-22/h3-8,10-11,13-14H,2,9,12,15H2,1H3,(H2,23,24,25).
What are the key properties of 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one?
3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one has a molecular weight of 361.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-1-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 91226029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).