2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H13Cl2N5OS — CID 133380359

IUPAC2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCc3cc(Cl)c(Cl)n3C)sc2n1
InChIInChI=1S/C13H13Cl2N5OS/c1-3-7-4-10(21)20-13(17-7)22-12(18-20)16-6-8-5-9(14)11(15)19(8)2/h4-5H,3,6H2,1-2H3,(H,16,18)
InChIKeyUPSWJLILYRQNOT-UHFFFAOYSA-N
MW358.25 g/mol
LogP2.97
Rot. Bonds4

About 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133380359) has the molecular formula C13H13Cl2N5OS and a molecular weight of 358.25 g/mol. Its IUPAC name is 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133380359
Molecular FormulaC13H13Cl2N5OS
Molecular Weight358.25 g/mol
Exact Mass357.02
IUPAC Name2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCc3cc(Cl)c(Cl)n3C)sc2n1
InChIInChI=1S/C13H13Cl2N5OS/c1-3-7-4-10(21)20-13(17-7)22-12(18-20)16-6-8-5-9(14)11(15)19(8)2/h4-5H,3,6H2,1-2H3,(H,16,18)
InChIKeyUPSWJLILYRQNOT-UHFFFAOYSA-N
XLogP2.97
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 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

7-ethyl-2-(1,3-thiazol-4-ylmethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278099
2-[(3,4-diethyl-6-oxo-1H-pyridazin-5-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133367446
N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 87013225
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133444995
7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133324724
7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293678
2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133445815
2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133302394
2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356947
7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133384961
2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133439043
7-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133343995

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133380359) is 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCc3cc(Cl)c(Cl)n3C)sc2n1.
What is the InChIKey of 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UPSWJLILYRQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5OS/c1-3-7-4-10(21)20-13(17-7)22-12(18-20)16-6-8-5-9(14)11(15)19(8)2/h4-5H,3,6H2,1-2H3,(H,16,18).
What are the key properties of 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 358.25 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133380359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).