2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride

C19H25Cl2N5O2S — CID 136985359

IUPAC2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=c1[nH]c(SCCN2CCN(c3ccccn3)CC2)nc2ccccc12
InChIInChI=1S/C19H21N5OS.2ClH.H2O/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17;;;/h1-8H,9-14H2,(H,21,22,25);2*1H;1H2
InChIKeyLMZZPRHHBPFDGE-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.25
Rot. Bonds5

About 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride

2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride (PubChem CID 136985359) has the molecular formula C19H25Cl2N5O2S and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride
PubChem CID136985359
Molecular FormulaC19H25Cl2N5O2S
Molecular Weight458.42 g/mol
Exact Mass457.11
IUPAC Name2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=c1[nH]c(SCCN2CCN(c3ccccn3)CC2)nc2ccccc12
InChIInChI=1S/C19H21N5OS.2ClH.H2O/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17;;;/h1-8H,9-14H2,(H,21,22,25);2*1H;1H2
InChIKeyLMZZPRHHBPFDGE-UHFFFAOYSA-N
XLogP2.25
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride with MolForge

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Related Compounds

2-(4-pyridin-2-ylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135877794
6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 68742816
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23155887
4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]quinoline
CID 19909649
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
2-[4-(2-aminoethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 136923010
4-(4-oxo-3H-quinazolin-2-yl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 136902471
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
2-(2-naphthalen-1-yloxyethylsulfanyl)-3H-quinazolin-4-one
CID 135460544
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride?
The IUPAC name of 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride (CID 136985359) is 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride.
What is the SMILES notation for 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride?
The canonical SMILES for 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride is Cl.Cl.O.O=c1[nH]c(SCCN2CCN(c3ccccn3)CC2)nc2ccccc12.
What is the InChIKey of 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride?
The InChIKey is LMZZPRHHBPFDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.2ClH.H2O/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17;;;/h1-8H,9-14H2,(H,21,22,25);2*1H;1H2.
What are the key properties of 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride?
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride has a molecular weight of 458.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;hydrate;dihydrochloride is sourced from PubChem (CID 136985359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).