6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione

C21H19ClN2O3S — CID 170855492

IUPAC6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccc(Cl)cc2)c1C1CC1
InChIInChI=1S/C21H19ClN2O3S/c22-16-8-10-17(11-9-16)28-20-18(15-6-7-15)19(25)23-21(26)24(20)13-27-12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2,(H,23,25,26)
InChIKeyVNVGENMSHNGBCF-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.39
Rot. Bonds7

About 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione

6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 170855492) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID170855492
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccc(Cl)cc2)c1C1CC1
InChIInChI=1S/C21H19ClN2O3S/c22-16-8-10-17(11-9-16)28-20-18(15-6-7-15)19(25)23-21(26)24(20)13-27-12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2,(H,23,25,26)
InChIKeyVNVGENMSHNGBCF-UHFFFAOYSA-N
XLogP4.39
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 170855492) is 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccc(Cl)cc2)c1C1CC1.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is VNVGENMSHNGBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-16-8-10-17(11-9-16)28-20-18(15-6-7-15)19(25)23-21(26)24(20)13-27-12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2,(H,23,25,26).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione?
6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 414.91 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170855492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).