methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol

C19H22N4O2S — CID 143396550

IUPACmethyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol
SMILESCOC(=O)CNc1nc(CN)nc2ccccc12.Cc1ccccc1S
InChIInChI=1S/C12H14N4O2.C7H8S/c1-18-11(17)7-14-12-8-4-2-3-5-9(8)15-10(6-13)16-12;1-6-4-2-3-5-7(6)8/h2-5H,6-7,13H2,1H3,(H,14,15,16);2-5,8H,1H3
InChIKeyHGNMIBIITJLLSF-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol

methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol (PubChem CID 143396550) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol.

Molecular Properties

Compound Namemethyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol
PubChem CID143396550
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Namemethyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol
SMILESCOC(=O)CNc1nc(CN)nc2ccccc12.Cc1ccccc1S
InChIInChI=1S/C12H14N4O2.C7H8S/c1-18-11(17)7-14-12-8-4-2-3-5-9(8)15-10(6-13)16-12;1-6-4-2-3-5-7(6)8/h2-5H,6-7,13H2,1H3,(H,14,15,16);2-5,8H,1H3
InChIKeyHGNMIBIITJLLSF-UHFFFAOYSA-N
XLogP2.96
TPSA90.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(ethylamino)quinazolin-4-yl]amino]acetate
CID 80777540
2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetaldehyde;ethane;methoxymethane
CID 143396949
ethyl 2-[[2-(propan-2-ylamino)quinazolin-4-yl]amino]acetate
CID 90676310
methyl 2-[(4-methylphthalazin-1-yl)amino]acetate
CID 43419766
methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 28958060
methyl 3-[[2-(methylamino)quinazolin-4-yl]amino]propanoate
CID 80797515
methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate
CID 58797138
methyl 2-(4-chloroquinazolin-2-yl)acetate
CID 71748503
methyl 3-[[2-(ethylamino)quinazolin-4-yl]amino]propanoate
CID 80798366
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
ethyl 3-[(2-chloroquinazolin-4-yl)amino]propanoate
CID 62477868
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol?
The IUPAC name of methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol (CID 143396550) is methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol.
What is the SMILES notation for methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol?
The canonical SMILES for methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol is COC(=O)CNc1nc(CN)nc2ccccc12.Cc1ccccc1S.
What is the InChIKey of methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol?
The InChIKey is HGNMIBIITJLLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2.C7H8S/c1-18-11(17)7-14-12-8-4-2-3-5-9(8)15-10(6-13)16-12;1-6-4-2-3-5-7(6)8/h2-5H,6-7,13H2,1H3,(H,14,15,16);2-5,8H,1H3.
What are the key properties of methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol?
methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol has a molecular weight of 370.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(aminomethyl)quinazolin-4-yl]amino]acetate;2-methylbenzenethiol is sourced from PubChem (CID 143396550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).