2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C16H19ClN2O2S — CID 135414617

IUPAC2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCc1cc(OCCCSc2nc(C)cc(=O)[nH]2)ccc1Cl
InChIInChI=1S/C16H19ClN2O2S/c1-3-12-10-13(5-6-14(12)17)21-7-4-8-22-16-18-11(2)9-15(20)19-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19,20)
InChIKeyDRWCQRMBGFMRSD-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.86
Rot. Bonds7

About 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135414617) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135414617
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCc1cc(OCCCSc2nc(C)cc(=O)[nH]2)ccc1Cl
InChIInChI=1S/C16H19ClN2O2S/c1-3-12-10-13(5-6-14(12)17)21-7-4-8-22-16-18-11(2)9-15(20)19-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19,20)
InChIKeyDRWCQRMBGFMRSD-UHFFFAOYSA-N
XLogP3.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135414617) is 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one is CCc1cc(OCCCSc2nc(C)cc(=O)[nH]2)ccc1Cl.
What is the InChIKey of 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is DRWCQRMBGFMRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-3-12-10-13(5-6-14(12)17)21-7-4-8-22-16-18-11(2)9-15(20)19-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 338.86 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-ethylphenoxy)propylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).