1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C18H24N4OS — CID 125014018

IUPAC1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)Cc2ccsc2)n1
InChIInChI=1S/C18H24N4OS/c1-13-19-10-15(11-21(2)3)18(20-13)16-5-4-7-22(16)17(23)9-14-6-8-24-12-14/h6,8,10,12,16H,4-5,7,9,11H2,1-3H3/t16-/m0/s1
InChIKeyWJFFRXYCNSHIGI-INIZCTEOSA-N
MW344.48 g/mol
LogP2.81
Rot. Bonds5

About 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 125014018) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID125014018
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)Cc2ccsc2)n1
InChIInChI=1S/C18H24N4OS/c1-13-19-10-15(11-21(2)3)18(20-13)16-5-4-7-22(16)17(23)9-14-6-8-24-12-14/h6,8,10,12,16H,4-5,7,9,11H2,1-3H3/t16-/m0/s1
InChIKeyWJFFRXYCNSHIGI-INIZCTEOSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 110116801
1-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 124952372
1-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 110116795
[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124957607
[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110116761
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246800
1-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110119067
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 124978443
2-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 110116753
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 42473100

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 125014018) is 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone is Cc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)Cc2ccsc2)n1.
What is the InChIKey of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is WJFFRXYCNSHIGI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-19-10-15(11-21(2)3)18(20-13)16-5-4-7-22(16)17(23)9-14-6-8-24-12-14/h6,8,10,12,16H,4-5,7,9,11H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 344.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 125014018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).