6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione

C21H21N3O3 — CID 70206665

IUPAC6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)[nH]c(=O)n(Cc2cccnc2)c1=O
InChIInChI=1S/C21H21N3O3/c1-4-17-18(19(25)16-9-13(2)8-14(3)10-16)23-21(27)24(20(17)26)12-15-6-5-7-22-11-15/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyYEHLNIMYHVGSDJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.39
Rot. Bonds5

About 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione

6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 70206665) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID70206665
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)[nH]c(=O)n(Cc2cccnc2)c1=O
InChIInChI=1S/C21H21N3O3/c1-4-17-18(19(25)16-9-13(2)8-14(3)10-16)23-21(27)24(20(17)26)12-15-6-5-7-22-11-15/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyYEHLNIMYHVGSDJ-UHFFFAOYSA-N
XLogP2.39
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 70202944
1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
CID 15957765
6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione
CID 15957783
8-(3,5-dimethylbenzoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131680168
4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 17221226
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19117474
6-benzoyl-5-ethyl-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
CID 5280006
5-ethyl-4-hydroxy-2-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 55215281
(3,5-dimethylphenyl)-[4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 131680465
1-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 43565330

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione (CID 70206665) is 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)[nH]c(=O)n(Cc2cccnc2)c1=O.
What is the InChIKey of 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is YEHLNIMYHVGSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-4-17-18(19(25)16-9-13(2)8-14(3)10-16)23-21(27)24(20(17)26)12-15-6-5-7-22-11-15/h5-11H,4,12H2,1-3H3,(H,23,27).
What are the key properties of 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione?
6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 363.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70206665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).