1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone

C21H20N2O3 — CID 147570316

IUPAC1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone
SMILESCOc1ccc(Cc2nccc(-c3cccc(C(C)=O)c3)n2)cc1OC
InChIInChI=1S/C21H20N2O3/c1-14(24)16-5-4-6-17(13-16)18-9-10-22-21(23-18)12-15-7-8-19(25-2)20(11-15)26-3/h4-11,13H,12H2,1-3H3
InChIKeyFUJRBXIPWIRDMP-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.95
Rot. Bonds6

About 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone

1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone (PubChem CID 147570316) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone
PubChem CID147570316
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone
SMILESCOc1ccc(Cc2nccc(-c3cccc(C(C)=O)c3)n2)cc1OC
InChIInChI=1S/C21H20N2O3/c1-14(24)16-5-4-6-17(13-16)18-9-10-22-21(23-18)12-15-7-8-19(25-2)20(11-15)26-3/h4-11,13H,12H2,1-3H3
InChIKeyFUJRBXIPWIRDMP-UHFFFAOYSA-N
XLogP3.95
TPSA61.31 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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine
CID 60864984
2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
CID 158363317
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
CID 160790571
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
3-acetamido-N-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]benzamide
CID 58103239
2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 153135904
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
azocan-1-yl-[3-[8-[(3,4-dimethoxyphenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]methanone;molecular hydrogen
CID 143848767
3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-ethylbenzamide
CID 58103445
5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 161067864

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone (CID 147570316) is 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone is COc1ccc(Cc2nccc(-c3cccc(C(C)=O)c3)n2)cc1OC.
What is the InChIKey of 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone?
The InChIKey is FUJRBXIPWIRDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14(24)16-5-4-6-17(13-16)18-9-10-22-21(23-18)12-15-7-8-19(25-2)20(11-15)26-3/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone?
1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone has a molecular weight of 348.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 147570316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).