3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

C18H24N4OS — CID 71939033

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCCC2c2ccc[nH]2)c(C)n1
InChIInChI=1S/C18H24N4OS/c1-12-14(13(2)21-18(20-12)24-3)8-9-17(23)22-11-5-7-16(22)15-6-4-10-19-15/h4,6,10,16,19H,5,7-9,11H2,1-3H3
InChIKeyPUFFQOSKENHQHV-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.44
Rot. Bonds5

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 71939033) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID71939033
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCCC2c2ccc[nH]2)c(C)n1
InChIInChI=1S/C18H24N4OS/c1-12-14(13(2)21-18(20-12)24-3)8-9-17(23)22-11-5-7-16(22)15-6-4-10-19-15/h4,6,10,16,19H,5,7-9,11H2,1-3H3
InChIKeyPUFFQOSKENHQHV-UHFFFAOYSA-N
XLogP3.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 71939033) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is CSc1nc(C)c(CCC(=O)N2CCCC2c2ccc[nH]2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PUFFQOSKENHQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12-14(13(2)21-18(20-12)24-3)8-9-17(23)22-11-5-7-16(22)15-6-4-10-19-15/h4,6,10,16,19H,5,7-9,11H2,1-3H3.
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 344.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71939033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).