2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one

C18H24N4O2S — CID 137161907

IUPAC2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC1(CN)CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C18H24N4O2S/c1-18(11-19)7-8-22(12-18)16(23)6-9-25-10-15-20-14-5-3-2-4-13(14)17(24)21-15/h2-5H,6-12,19H2,1H3,(H,20,21,24)
InChIKeyLIINNSLTWQYODE-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.74
Rot. Bonds6

About 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 137161907) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID137161907
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC1(CN)CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C18H24N4O2S/c1-18(11-19)7-8-22(12-18)16(23)6-9-25-10-15-20-14-5-3-2-4-13(14)17(24)21-15/h2-5H,6-12,19H2,1H3,(H,20,21,24)
InChIKeyLIINNSLTWQYODE-UHFFFAOYSA-N
XLogP1.74
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 137168931
2-[[3-[4-[2-(methylamino)ethyl]piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137152250
5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 137155533
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950
2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119940
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
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137052603
N-(4-aminobutyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137159355
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 120809231

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one (CID 137161907) is 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one is CC1(CN)CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is LIINNSLTWQYODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-18(11-19)7-8-22(12-18)16(23)6-9-25-10-15-20-14-5-3-2-4-13(14)17(24)21-15/h2-5H,6-12,19H2,1H3,(H,20,21,24).
What are the key properties of 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 360.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137161907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).