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

C21H21IN2O3 — CID 56964354

IUPAC6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cc2c(I)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIInChI=1S/C21H21IN2O3/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)
InChIKeyJHPFXXSFWCODRI-UHFFFAOYSA-N
MW476.31 g/mol
LogP3.52
Rot. Bonds6

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

6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 56964354) has the molecular formula C21H21IN2O3 and a molecular weight of 476.31 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID56964354
Molecular FormulaC21H21IN2O3
Molecular Weight476.31 g/mol
Exact Mass476.06
IUPAC Name6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cc2c(I)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIInChI=1S/C21H21IN2O3/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)
InChIKeyJHPFXXSFWCODRI-UHFFFAOYSA-N
XLogP3.52
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 56964354) is 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione is Cc1cc(C)cc(Cc2c(I)c(=O)[nH]c(=O)n2COCc2ccccc2)c1.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is JHPFXXSFWCODRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O3/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 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 476.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenyl)methyl]-5-iodo-1-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 56964354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).