2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one

C24H31ClN2O5S — CID 54689566

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one
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/h12-13,16,28H,3-11,14H2,1-2H3,(H,26,27)
InChIKeyXBQVGRFHKVHOSE-UHFFFAOYSA-N
MW495.04 g/mol
LogP5.02
Rot. Bonds7

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one (PubChem CID 54689566) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one
PubChem CID54689566
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one
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/h12-13,16,28H,3-11,14H2,1-2H3,(H,26,27)
InChIKeyXBQVGRFHKVHOSE-UHFFFAOYSA-N
XLogP5.02
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one (CID 54689566) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(SC3=NCCCN3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is XBQVGRFHKVHOSE-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/h12-13,16,28H,3-11,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 495.04 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 54689566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).