1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C16H19N3OS — CID 127246649

IUPAC1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1cc(C)nc(C2CCN(C(=O)Cc3ccsc3)C2)n1
InChIInChI=1S/C16H19N3OS/c1-11-7-12(2)18-16(17-11)14-3-5-19(9-14)15(20)8-13-4-6-21-10-13/h4,6-7,10,14H,3,5,8-9H2,1-2H3
InChIKeyRNAWLYXLXODUAH-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.71
Rot. Bonds3

About 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 127246649) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID127246649
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1cc(C)nc(C2CCN(C(=O)Cc3ccsc3)C2)n1
InChIInChI=1S/C16H19N3OS/c1-11-7-12(2)18-16(17-11)14-3-5-19(9-14)15(20)8-13-4-6-21-10-13/h4,6-7,10,14H,3,5,8-9H2,1-2H3
InChIKeyRNAWLYXLXODUAH-UHFFFAOYSA-N
XLogP2.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 175652473
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122257996
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124975903
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95829780
1-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 91908063
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580
1-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127247209
N-[2-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 95829909

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 127246649) is 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is Cc1cc(C)nc(C2CCN(C(=O)Cc3ccsc3)C2)n1.
What is the InChIKey of 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is RNAWLYXLXODUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-7-12(2)18-16(17-11)14-3-5-19(9-14)15(20)8-13-4-6-21-10-13/h4,6-7,10,14H,3,5,8-9H2,1-2H3.
What are the key properties of 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 301.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 127246649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).