2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride

C18H25ClN4O2S — CID 137119940

IUPAC2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1.Cl
InChIInChI=1S/C18H24N4O2S.ClH/c1-19-10-13-6-8-22(11-13)17(23)7-9-25-12-16-20-15-5-3-2-4-14(15)18(24)21-16;/h2-5,13,19H,6-12H2,1H3,(H,20,21,24);1H
InChIKeyGIQGBVFXFPPXKP-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.04
Rot. Bonds7

About 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride

2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 137119940) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID137119940
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1.Cl
InChIInChI=1S/C18H24N4O2S.ClH/c1-19-10-13-6-8-22(11-13)17(23)7-9-25-12-16-20-15-5-3-2-4-14(15)18(24)21-16;/h2-5,13,19H,6-12H2,1H3,(H,20,21,24);1H
InChIKeyGIQGBVFXFPPXKP-UHFFFAOYSA-N
XLogP2.04
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950
2-[[3-[4-[2-(methylamino)ethyl]piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137152250
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 137155533
2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137127749
2-[[3-(2-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137146533
2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137161907
2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 137168931
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
CID 137078552
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119538394

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride (CID 137119940) is 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride is CNCC1CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1.Cl.
What is the InChIKey of 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is GIQGBVFXFPPXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.ClH/c1-19-10-13-6-8-22(11-13)17(23)7-9-25-12-16-20-15-5-3-2-4-14(15)18(24)21-16;/h2-5,13,19H,6-12H2,1H3,(H,20,21,24);1H.
What are the key properties of 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 137119940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).