2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one

C16H21N3OS — CID 136762570

IUPAC2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one
SMILESCSC1(CNCc2nc3ccccc3c(=O)[nH]2)CCCC1
InChIInChI=1S/C16H21N3OS/c1-21-16(8-4-5-9-16)11-17-10-14-18-13-7-3-2-6-12(13)15(20)19-14/h2-3,6-7,17H,4-5,8-11H2,1H3,(H,18,19,20)
InChIKeyKVIXXWJDBZCTMA-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.69
Rot. Bonds5

About 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one

2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 136762570) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one
PubChem CID136762570
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one
SMILESCSC1(CNCc2nc3ccccc3c(=O)[nH]2)CCCC1
InChIInChI=1S/C16H21N3OS/c1-21-16(8-4-5-9-16)11-17-10-14-18-13-7-3-2-6-12(13)15(20)19-14/h2-3,6-7,17H,4-5,8-11H2,1H3,(H,18,19,20)
InChIKeyKVIXXWJDBZCTMA-UHFFFAOYSA-N
XLogP2.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-methyloxan-4-yl)amino]methyl]-3H-quinazolin-4-one
CID 136984258
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one
CID 136786638
N-[(1-methylsulfanylcyclobutyl)methyl]-1H-benzimidazol-2-amine
CID 107268802
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
7-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-3H-quinazolin-4-one
CID 136952769
2-[[3-(2-methylpropoxy)propylamino]methyl]-3H-quinazolin-4-one
CID 136818965
N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-1-sulfonamide
CID 154764510
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one
CID 138006590
(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751657
2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride
CID 137133495

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one (CID 136762570) is 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one is CSC1(CNCc2nc3ccccc3c(=O)[nH]2)CCCC1.
What is the InChIKey of 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is KVIXXWJDBZCTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-21-16(8-4-5-9-16)11-17-10-14-18-13-7-3-2-6-12(13)15(20)19-14/h2-3,6-7,17H,4-5,8-11H2,1H3,(H,18,19,20).
What are the key properties of 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one?
2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 303.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136762570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).