methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate

C20H29N5O3 — CID 58797313

IUPACmethyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)Cc1nc(NCCCN(C)C)c2ccccc2n1
InChIInChI=1S/C20H29N5O3/c1-24(2)13-7-12-21-20-15-8-5-6-9-16(15)22-17(23-20)14-25(3)18(26)10-11-19(27)28-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,21,22,23)
InChIKeyVAAXFCIXFRMHJR-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.90
Rot. Bonds10

About methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate

methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate (PubChem CID 58797313) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
PubChem CID58797313
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Namemethyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)Cc1nc(NCCCN(C)C)c2ccccc2n1
InChIInChI=1S/C20H29N5O3/c1-24(2)13-7-12-21-20-15-8-5-6-9-16(15)22-17(23-20)14-25(3)18(26)10-11-19(27)28-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,21,22,23)
InChIKeyVAAXFCIXFRMHJR-UHFFFAOYSA-N
XLogP1.90
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
CID 58797499
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 58796996
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyloxolane-3-carboxamide
CID 58797471
3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea
CID 58797439
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide
CID 58797483
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
4-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]butanoic acid;hydrochloride
CID 20982620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate (CID 58797313) is methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)Cc1nc(NCCCN(C)C)c2ccccc2n1.
What is the InChIKey of methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate?
The InChIKey is VAAXFCIXFRMHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-24(2)13-7-12-21-20-15-8-5-6-9-16(15)22-17(23-20)14-25(3)18(26)10-11-19(27)28-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,21,22,23).
What are the key properties of methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate?
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate has a molecular weight of 387.48 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 58797313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).