1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione

C16H17ClN2O3 — CID 96521595

IUPAC1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione
SMILESCC(=O)c1c(C)cc(C)c(Cn2cc(Cl)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C16H17ClN2O3/c1-8-5-9(2)14(11(4)20)10(3)12(8)6-19-7-13(17)15(21)18-16(19)22/h5,7H,6H2,1-4H3,(H,18,21,22)
InChIKeyARHSLNVFAGFYSC-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.37
Rot. Bonds3

About 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione

1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione (PubChem CID 96521595) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione
PubChem CID96521595
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione
SMILESCC(=O)c1c(C)cc(C)c(Cn2cc(Cl)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C16H17ClN2O3/c1-8-5-9(2)14(11(4)20)10(3)12(8)6-19-7-13(17)15(21)18-16(19)22/h5,7H,6H2,1-4H3,(H,18,21,22)
InChIKeyARHSLNVFAGFYSC-UHFFFAOYSA-N
XLogP2.37
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10342371
1-(3,5-Dimethyl-benzyl)-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10456592
4-tert-butyl-N-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)benzamide
CID 844290
1-Methyl-1-phenethyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10071902
N-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,4-dimethylbenzamide
CID 2148473
5-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 25616773
4-[4-[(5-Chloro-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]butanamide
CID 11594927
6-[4-[(5-Chloro-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]hexanamide
CID 44586292
5-Chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione
CID 44586294
N-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-[1,1'-biphenyl]-4-carboxamide
CID 2148487
5-Chloro-1-[(2,4,6-trimethylphenyl)methyl]pyrimidine-2,4-dione
CID 66424575
5-Fluoro-1-(2-methylbenzoyl)pyrimidine-2,4-dione
CID 12690831

Frequently Asked Questions

What is the IUPAC name of 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione (CID 96521595) is 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione is CC(=O)c1c(C)cc(C)c(Cn2cc(Cl)c(=O)[nH]c2=O)c1C.
What is the InChIKey of 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione?
The InChIKey is ARHSLNVFAGFYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-8-5-9(2)14(11(4)20)10(3)12(8)6-19-7-13(17)15(21)18-16(19)22/h5,7H,6H2,1-4H3,(H,18,21,22).
What are the key properties of 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione?
1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione has a molecular weight of 320.78 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 96521595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).