2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C19H25N5OS — CID 174035669

IUPAC2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILES[H]/N=C/C=C(N)CN1CCC(SCc2nc3c(C)cccc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H25N5OS/c1-13-3-2-4-16-18(13)22-17(23-19(16)25)12-26-15-6-9-24(10-7-15)11-14(21)5-8-20/h2-5,8,15,20H,6-7,9-12,21H2,1H3,(H,22,23,25)/b14-5?,20-8+
InChIKeyQSCVMLMXEVFOEK-LOZSMVDLSA-N
MW371.51 g/mol
LogP2.42
Rot. Bonds6

About 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 174035669) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID174035669
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILES[H]/N=C/C=C(N)CN1CCC(SCc2nc3c(C)cccc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H25N5OS/c1-13-3-2-4-16-18(13)22-17(23-19(16)25)12-26-15-6-9-24(10-7-15)11-14(21)5-8-20/h2-5,8,15,20H,6-7,9-12,21H2,1H3,(H,22,23,25)/b14-5?,20-8+
InChIKeyQSCVMLMXEVFOEK-LOZSMVDLSA-N
XLogP2.42
TPSA98.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696319
2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 142611388
2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
CID 138697385
2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138697344
2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696788
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 155428571
N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 162332854
2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696754
2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696987
2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
CID 159857248
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 174035669) is 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is [H]/N=C/C=C(N)CN1CCC(SCc2nc3c(C)cccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is QSCVMLMXEVFOEK-LOZSMVDLSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-13-3-2-4-16-18(13)22-17(23-19(16)25)12-26-15-6-9-24(10-7-15)11-14(21)5-8-20/h2-5,8,15,20H,6-7,9-12,21H2,1H3,(H,22,23,25)/b14-5?,20-8+.
What are the key properties of 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 371.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 174035669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).