3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one

C21H20N2O3 — CID 157272494

IUPAC3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)=C(CCC(=O)c2ncc(Oc3ccccc3)cn2)C(=O)C1
InChIInChI=1S/C21H20N2O3/c1-14-10-15(2)18(20(25)11-14)8-9-19(24)21-22-12-17(13-23-21)26-16-6-4-3-5-7-16/h3-7,10,12-13H,8-9,11H2,1-2H3
InChIKeyAYRYKTCVYYIWDU-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.47
Rot. Bonds6

About 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one

3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one (PubChem CID 157272494) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one
PubChem CID157272494
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)=C(CCC(=O)c2ncc(Oc3ccccc3)cn2)C(=O)C1
InChIInChI=1S/C21H20N2O3/c1-14-10-15(2)18(20(25)11-14)8-9-19(24)21-22-12-17(13-23-21)26-16-6-4-3-5-7-16/h3-7,10,12-13H,8-9,11H2,1-2H3
InChIKeyAYRYKTCVYYIWDU-UHFFFAOYSA-N
XLogP4.47
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

5-methyl-6-phenoxypyridine-3-carboxylic acid
CID 15687066
5-(4-chlorophenoxy)pyrimidine-2-carboxylic acid
CID 115055193
2-(5-phenoxy-2-pyridinyl)propanamide
CID 164734618
4-hydroxy-1-methyl-3-(5-phenoxypyrimidin-2-yl)-2H-pyrrol-5-one
CID 135829417
(5-methyl-6-phenoxy-3-pyridinyl)-phenylmethanone
CID 102544607
phenoxybenzene;phenyl acetate
CID 159251324
CID 159259752
CID 159259752
iron;phenoxybenzene
CID 174434720
4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
CID 82051081
(5-phenoxypyrimidin-2-yl)boronic acid
CID 127263203
5-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carboxylic acid
CID 117231567
3-(2-methyl-4-phenoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 129220866

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one (CID 157272494) is 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one is CC1=CC(C)=C(CCC(=O)c2ncc(Oc3ccccc3)cn2)C(=O)C1.
What is the InChIKey of 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one?
The InChIKey is AYRYKTCVYYIWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-10-15(2)18(20(25)11-14)8-9-19(24)21-22-12-17(13-23-21)26-16-6-4-3-5-7-16/h3-7,10,12-13H,8-9,11H2,1-2H3.
What are the key properties of 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one?
3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one has a molecular weight of 348.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[3-oxo-3-(5-phenoxypyrimidin-2-yl)propyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157272494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).