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

C16H19N3OS — CID 124975903

IUPAC1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cc(C)nc([C@H]2CCN(C(=O)Cc3cccs3)C2)n1
InChIInChI=1S/C16H19N3OS/c1-11-8-12(2)18-16(17-11)13-5-6-19(10-13)15(20)9-14-4-3-7-21-14/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyLBHBAHCQJPMIFV-ZDUSSCGKSA-N
MW301.41 g/mol
LogP2.71
Rot. Bonds3

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

1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 124975903) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID124975903
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cc(C)nc([C@H]2CCN(C(=O)Cc3cccs3)C2)n1
InChIInChI=1S/C16H19N3OS/c1-11-8-12(2)18-16(17-11)13-5-6-19(10-13)15(20)9-14-4-3-7-21-14/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyLBHBAHCQJPMIFV-ZDUSSCGKSA-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

1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246649
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122260319
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95829780
1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95111120
1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 70787649
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
1-[(2R)-2-[4-(dimethylamino)-6-methyl-2-pyridinyl]morpholin-4-yl]-2-thiophen-2-ylethanone
CID 124981363
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 124975903) is 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is Cc1cc(C)nc([C@H]2CCN(C(=O)Cc3cccs3)C2)n1.
What is the InChIKey of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is LBHBAHCQJPMIFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-8-12(2)18-16(17-11)13-5-6-19(10-13)15(20)9-14-4-3-7-21-14/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-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-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 124975903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).