2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one

C17H21N3O2S — CID 136804359

IUPAC2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCC[C@@H]2c2ccsc2)c(=O)[nH]1
InChIInChI=1S/C17H21N3O2S/c1-11-14(17(22)19-12(2)18-11)5-6-16(21)20-8-3-4-15(20)13-7-9-23-10-13/h7,9-10,15H,3-6,8H2,1-2H3,(H,18,19,22)/t15-/m1/s1
InChIKeyBIZRYNFEUQTJKY-OAHLLOKOSA-N
MW331.44 g/mol
LogP2.74
Rot. Bonds4

About 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one

2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one (PubChem CID 136804359) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one
PubChem CID136804359
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCC[C@@H]2c2ccsc2)c(=O)[nH]1
InChIInChI=1S/C17H21N3O2S/c1-11-14(17(22)19-12(2)18-11)5-6-16(21)20-8-3-4-15(20)13-7-9-23-10-13/h7,9-10,15H,3-6,8H2,1-2H3,(H,18,19,22)/t15-/m1/s1
InChIKeyBIZRYNFEUQTJKY-OAHLLOKOSA-N
XLogP2.74
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94117715
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825
5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136527257
5-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903628
5-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903627
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
6-methyl-5-[3-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1H-pyrimidine-2,4-dione
CID 30839513
7-amino-1-(2-thiophen-3-ylpyrrolidin-1-yl)heptan-1-one
CID 54871536
5,5-dimethyl-3-[4-oxo-4-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]butyl]imidazolidine-2,4-dione
CID 94117692
2,4-dimethyl-5-[3-oxo-3-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 136885611
N-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]methanesulfonamide
CID 94117741

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one (CID 136804359) is 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCC[C@@H]2c2ccsc2)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one?
The InChIKey is BIZRYNFEUQTJKY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-14(17(22)19-12(2)18-11)5-6-16(21)20-8-3-4-15(20)13-7-9-23-10-13/h7,9-10,15H,3-6,8H2,1-2H3,(H,18,19,22)/t15-/m1/s1.
What are the key properties of 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one has a molecular weight of 331.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136804359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).