5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione

C21H21BrN2O3 — CID 56964462

IUPAC5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cc2c(Br)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIInChI=1S/C21H21BrN2O3/c1-14-8-15(2)10-17(9-14)11-18-19(22)20(25)23-21(26)24(18)13-27-12-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,23,25,26)
InChIKeyDLUINPJNECTRBI-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.68
Rot. Bonds6

About 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione

5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 56964462) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID56964462
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cc2c(Br)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIInChI=1S/C21H21BrN2O3/c1-14-8-15(2)10-17(9-14)11-18-19(22)20(25)23-21(26)24(18)13-27-12-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,23,25,26)
InChIKeyDLUINPJNECTRBI-UHFFFAOYSA-N
XLogP3.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 56964463
1,6-dibenzyl-5-bromopyrimidine-2,4-dione
CID 71724756
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione
CID 6480197
6-[(3,5-dimethylphenyl)methyl]-1-[[(E)-3-phenylprop-2-enoxy]methyl]-5-propylpyrimidine-2,4-dione
CID 6480198
5-chloro-1,6-bis(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 127047090
(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 46906299
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
CID 501417
1-[(4-acetylphenyl)methoxymethyl]-6-benzyl-5-ethylpyrimidine-2,4-dione
CID 16747813
8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
CID 506485
6-[(3,5-dimethylphenyl)methyl]-1-(3-phenylprop-2-enyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 54541334
6-[(3,5-difluorophenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 141308336
6-[1-(4-fluorophenyl)ethyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 172877298

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 56964462) is 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione is Cc1cc(C)cc(Cc2c(Br)c(=O)[nH]c(=O)n2COCc2ccccc2)c1.
What is the InChIKey of 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is DLUINPJNECTRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-14-8-15(2)10-17(9-14)11-18-19(22)20(25)23-21(26)24(18)13-27-12-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,23,25,26).
What are the key properties of 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 429.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(3,5-dimethylphenyl)methyl]-1-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 56964462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).