2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one

C14H14N2O4S — CID 103241344

IUPAC2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1cccc(Oc2cc(=O)[nH]c(C3CC3)n2)c1
InChIInChI=1S/C14H14N2O4S/c1-21(18,19)11-4-2-3-10(7-11)20-13-8-12(17)15-14(16-13)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,15,16,17)
InChIKeyORLSOPAZUHMOIJ-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.84
Rot. Bonds4

About 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one

2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one (PubChem CID 103241344) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
PubChem CID103241344
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1cccc(Oc2cc(=O)[nH]c(C3CC3)n2)c1
InChIInChI=1S/C14H14N2O4S/c1-21(18,19)11-4-2-3-10(7-11)20-13-8-12(17)15-14(16-13)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,15,16,17)
InChIKeyORLSOPAZUHMOIJ-UHFFFAOYSA-N
XLogP1.84
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one (CID 103241344) is 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one is CS(=O)(=O)c1cccc(Oc2cc(=O)[nH]c(C3CC3)n2)c1.
What is the InChIKey of 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The InChIKey is ORLSOPAZUHMOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-21(18,19)11-4-2-3-10(7-11)20-13-8-12(17)15-14(16-13)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,15,16,17).
What are the key properties of 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one has a molecular weight of 306.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).