1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one

C20H19N3O4S — CID 58272577

IUPAC1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one
SMILESCS(=O)(=O)c1cccc(CC(=O)Cc2ccc(Oc3ccnc(N)n3)cc2)c1
InChIInChI=1S/C20H19N3O4S/c1-28(25,26)18-4-2-3-15(13-18)12-16(24)11-14-5-7-17(8-6-14)27-19-9-10-22-20(21)23-19/h2-10,13H,11-12H2,1H3,(H2,21,22,23)
InChIKeyVMXVQPAKTALPJF-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.61
Rot. Bonds7

About 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one

1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one (PubChem CID 58272577) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one
PubChem CID58272577
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one
SMILESCS(=O)(=O)c1cccc(CC(=O)Cc2ccc(Oc3ccnc(N)n3)cc2)c1
InChIInChI=1S/C20H19N3O4S/c1-28(25,26)18-4-2-3-15(13-18)12-16(24)11-14-5-7-17(8-6-14)27-19-9-10-22-20(21)23-19/h2-10,13H,11-12H2,1H3,(H2,21,22,23)
InChIKeyVMXVQPAKTALPJF-UHFFFAOYSA-N
XLogP2.61
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one (CID 58272577) is 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one is CS(=O)(=O)c1cccc(CC(=O)Cc2ccc(Oc3ccnc(N)n3)cc2)c1.
What is the InChIKey of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one?
The InChIKey is VMXVQPAKTALPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-28(25,26)18-4-2-3-15(13-18)12-16(24)11-14-5-7-17(8-6-14)27-19-9-10-22-20(21)23-19/h2-10,13H,11-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one?
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one has a molecular weight of 397.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 58272577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).