2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one

C14H13ClN2O3S — CID 154840845

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C14H13ClN2O3S/c1-2-9-5-12(18)17-14(16-9)21-6-8-3-10(15)13-11(4-8)19-7-20-13/h3-5H,2,6-7H2,1H3,(H,16,17,18)
InChIKeyCGPLWXLTMLIGQN-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.01
Rot. Bonds4

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one

2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 154840845) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID154840845
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C14H13ClN2O3S/c1-2-9-5-12(18)17-14(16-9)21-6-8-3-10(15)13-11(4-8)19-7-20-13/h3-5H,2,6-7H2,1H3,(H,16,17,18)
InChIKeyCGPLWXLTMLIGQN-UHFFFAOYSA-N
XLogP3.01
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one (CID 154840845) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCc2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is CGPLWXLTMLIGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-2-9-5-12(18)17-14(16-9)21-6-8-3-10(15)13-11(4-8)19-7-20-13/h3-5H,2,6-7H2,1H3,(H,16,17,18).
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one?
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 324.79 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154840845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).