1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione

C17H21N5O3S — CID 53001255

IUPAC1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione
SMILESCn1c(N2CCN(C(=O)CSc3ccncc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H21N5O3S/c1-19-14(11-15(23)20(2)17(19)25)21-7-9-22(10-8-21)16(24)12-26-13-3-5-18-6-4-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyWYRRZHHYYSMKLQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP-0.08
Rot. Bonds4

About 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione

1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 53001255) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID53001255
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione
SMILESCn1c(N2CCN(C(=O)CSc3ccncc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H21N5O3S/c1-19-14(11-15(23)20(2)17(19)25)21-7-9-22(10-8-21)16(24)12-26-13-3-5-18-6-4-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyWYRRZHHYYSMKLQ-UHFFFAOYSA-N
XLogP-0.08
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-6-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53107470
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 63657197
2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254790
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 18456364
6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 50825606
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 90590131
1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
CID 3236276
1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 43036217
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 70761712
4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid
CID 57231998

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione (CID 53001255) is 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione is Cn1c(N2CCN(C(=O)CSc3ccncc3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is WYRRZHHYYSMKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-19-14(11-15(23)20(2)17(19)25)21-7-9-22(10-8-21)16(24)12-26-13-3-5-18-6-4-13/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 375.45 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 53001255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).