4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one

C15H17N3OS — CID 5215057

IUPAC4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one
SMILESCC(=O)CCSc1nc(C)cc(Nc2ccccc2)n1
InChIInChI=1S/C15H17N3OS/c1-11-10-14(17-13-6-4-3-5-7-13)18-15(16-11)20-9-8-12(2)19/h3-7,10H,8-9H2,1-2H3,(H,16,17,18)
InChIKeyCMIVMZLWLSVMLY-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.60
Rot. Bonds6

About 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one

4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one (PubChem CID 5215057) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one
PubChem CID5215057
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one
SMILESCC(=O)CCSc1nc(C)cc(Nc2ccccc2)n1
InChIInChI=1S/C15H17N3OS/c1-11-10-14(17-13-6-4-3-5-7-13)18-15(16-11)20-9-8-12(2)19/h3-7,10H,8-9H2,1-2H3,(H,16,17,18)
InChIKeyCMIVMZLWLSVMLY-UHFFFAOYSA-N
XLogP3.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one?
The IUPAC name of 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one (CID 5215057) is 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one.
What is the SMILES notation for 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one?
The canonical SMILES for 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one is CC(=O)CCSc1nc(C)cc(Nc2ccccc2)n1.
What is the InChIKey of 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one?
The InChIKey is CMIVMZLWLSVMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11-10-14(17-13-6-4-3-5-7-13)18-15(16-11)20-9-8-12(2)19/h3-7,10H,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one?
4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one has a molecular weight of 287.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one is sourced from PubChem (CID 5215057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).