6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione

C24H31ClN2O5S — CID 10458453

IUPAC6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(SC3=NCCCN3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H31ClN2O5S/c1-30-19-13-20(31-2)17(25)12-15(19)8-9-24(16-6-3-4-7-16)14-18(28)21(22(29)32-24)33-23-26-10-5-11-27-23/h12-13,16,21H,3-11,14H2,1-2H3,(H,26,27)
InChIKeyGDZZVUCJCIRHBV-UHFFFAOYSA-N
MW495.04 g/mol
LogP4.19
Rot. Bonds7

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione (PubChem CID 10458453) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione
PubChem CID10458453
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(SC3=NCCCN3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H31ClN2O5S/c1-30-19-13-20(31-2)17(25)12-15(19)8-9-24(16-6-3-4-7-16)14-18(28)21(22(29)32-24)33-23-26-10-5-11-27-23/h12-13,16,21H,3-11,14H2,1-2H3,(H,26,27)
InChIKeyGDZZVUCJCIRHBV-UHFFFAOYSA-N
XLogP4.19
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]oxane-2,4-dione
CID 136613414
2-[2-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one
CID 54689566
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 9983767
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 10369058
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 91141327
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91226377

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione?
The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione (CID 10458453) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione.
What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione?
The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(SC3=NCCCN3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione?
The InChIKey is GDZZVUCJCIRHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-30-19-13-20(31-2)17(25)12-15(19)8-9-24(16-6-3-4-7-16)14-18(28)21(22(29)32-24)33-23-26-10-5-11-27-23/h12-13,16,21H,3-11,14H2,1-2H3,(H,26,27).
What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione?
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione has a molecular weight of 495.04 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)oxane-2,4-dione is sourced from PubChem (CID 10458453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).