6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione

C21H19ClN2O3 — CID 172877420

IUPAC6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESC=C(c1ccc(Cl)cc1)c1c(C)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIInChI=1S/C21H19ClN2O3/c1-14(17-8-10-18(22)11-9-17)19-15(2)20(25)23-21(26)24(19)13-27-12-16-6-4-3-5-7-16/h3-11H,1,12-13H2,2H3,(H,23,25,26)
InChIKeyXAGNWANRDVQUNG-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.73
Rot. Bonds6

About 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione

6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 172877420) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID172877420
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESC=C(c1ccc(Cl)cc1)c1c(C)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIInChI=1S/C21H19ClN2O3/c1-14(17-8-10-18(22)11-9-17)19-15(2)20(25)23-21(26)24(19)13-27-12-16-6-4-3-5-7-16/h3-11H,1,12-13H2,2H3,(H,23,25,26)
InChIKeyXAGNWANRDVQUNG-UHFFFAOYSA-N
XLogP3.73
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 172877420) is 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione is C=C(c1ccc(Cl)cc1)c1c(C)c(=O)[nH]c(=O)n1COCc1ccccc1.
What is the InChIKey of 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is XAGNWANRDVQUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-14(17-8-10-18(22)11-9-17)19-15(2)20(25)23-21(26)24(19)13-27-12-16-6-4-3-5-7-16/h3-11H,1,12-13H2,2H3,(H,23,25,26).
What are the key properties of 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 382.85 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)ethenyl]-5-methyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 172877420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).