2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride

C21H27Cl2N3S — CID 169005300

IUPAC2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride
SMILESCl.Cl.c1ccc(CC2CCN(CCSC3=NCc4ccccc4N3)C2)cc1
InChIInChI=1S/C21H25N3S.2ClH/c1-2-6-17(7-3-1)14-18-10-11-24(16-18)12-13-25-21-22-15-19-8-4-5-9-20(19)23-21;;/h1-9,18H,10-16H2,(H,22,23);2*1H
InChIKeyHHIRNYXSZOSRHF-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.11
Rot. Bonds5

About 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride

2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride (PubChem CID 169005300) has the molecular formula C21H27Cl2N3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride.

Molecular Properties

Compound Name2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride
PubChem CID169005300
Molecular FormulaC21H27Cl2N3S
Molecular Weight424.44 g/mol
Exact Mass423.13
IUPAC Name2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride
SMILESCl.Cl.c1ccc(CC2CCN(CCSC3=NCc4ccccc4N3)C2)cc1
InChIInChI=1S/C21H25N3S.2ClH/c1-2-6-17(7-3-1)14-18-10-11-24(16-18)12-13-25-21-22-15-19-8-4-5-9-20(19)23-21;;/h1-9,18H,10-16H2,(H,22,23);2*1H
InChIKeyHHIRNYXSZOSRHF-UHFFFAOYSA-N
XLogP5.11
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride?
The IUPAC name of 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride (CID 169005300) is 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride.
What is the SMILES notation for 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride?
The canonical SMILES for 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride is Cl.Cl.c1ccc(CC2CCN(CCSC3=NCc4ccccc4N3)C2)cc1.
What is the InChIKey of 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride?
The InChIKey is HHIRNYXSZOSRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S.2ClH/c1-2-6-17(7-3-1)14-18-10-11-24(16-18)12-13-25-21-22-15-19-8-4-5-9-20(19)23-21;;/h1-9,18H,10-16H2,(H,22,23);2*1H.
What are the key properties of 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride?
2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride has a molecular weight of 424.44 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride is sourced from PubChem (CID 169005300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).