[2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate

C31H43N5O5 — CID 54370176

IUPAC[2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate
SMILESCN(C)c1ccccc1OC(=O)CN1Cc2c(cccc2OCCCCC(=O)N(CCO)C2CCCCC2)N=C1N
InChIInChI=1S/C31H43N5O5/c1-34(2)26-14-6-7-15-28(26)41-30(39)22-35-21-24-25(33-31(35)32)13-10-16-27(24)40-20-9-8-17-29(38)36(18-19-37)23-11-4-3-5-12-23/h6-7,10,13-16,23,37H,3-5,8-9,11-12,17-22H2,1-2H3,(H2,32,33)
InChIKeyUSQCNBANBMRPKJ-UHFFFAOYSA-N
MW565.72 g/mol
LogP3.82
Rot. Bonds13

About [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate

[2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate (PubChem CID 54370176) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Name[2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate
PubChem CID54370176
Molecular FormulaC31H43N5O5
Molecular Weight565.72 g/mol
Exact Mass565.33
IUPAC Name[2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate
SMILESCN(C)c1ccccc1OC(=O)CN1Cc2c(cccc2OCCCCC(=O)N(CCO)C2CCCCC2)N=C1N
InChIInChI=1S/C31H43N5O5/c1-34(2)26-14-6-7-15-28(26)41-30(39)22-35-21-24-25(33-31(35)32)13-10-16-27(24)40-20-9-8-17-29(38)36(18-19-37)23-11-4-3-5-12-23/h6-7,10,13-16,23,37H,3-5,8-9,11-12,17-22H2,1-2H3,(H2,32,33)
InChIKeyUSQCNBANBMRPKJ-UHFFFAOYSA-N
XLogP3.82
TPSA120.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide
CID 56975085
4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
CID 54139960
N-(1-cyclopentylbutyl)-N-(2-hydroxyethyl)-7-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-6-yl)oxy]heptanamide
CID 135626803
3-(2-chlorophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43576626
2-amino-N-cyclopentyl-6-ethoxy-N-(2-hydroxyethyl)benzamide
CID 81396135
5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)pentanamide
CID 102861187
N-cyclohexyl-N-(2-hydroxyethyl)-7-[(6-methyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-8-yl)oxy]heptanamide
CID 135626503
N-cyclohexyl-N-(1-hydroxyethyl)-6-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-9-yl]oxy]hexanamide
CID 135626317
6-[cyclohexyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 54875131
N-cyclopentyl-N-ethyl-4-(2-methylphenoxy)butanamide
CID 78853312
N-cyclobutyl-N-(2-hydroxyethyl)-4-phenylsulfanylbutanamide
CID 102684582
N-benzyl-N-methyl-7-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-6-yl)oxy]heptanamide
CID 135626852

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate?
The IUPAC name of [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate (CID 54370176) is [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate?
The canonical SMILES for [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate is CN(C)c1ccccc1OC(=O)CN1Cc2c(cccc2OCCCCC(=O)N(CCO)C2CCCCC2)N=C1N.
What is the InChIKey of [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate?
The InChIKey is USQCNBANBMRPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O5/c1-34(2)26-14-6-7-15-28(26)41-30(39)22-35-21-24-25(33-31(35)32)13-10-16-27(24)40-20-9-8-17-29(38)36(18-19-37)23-11-4-3-5-12-23/h6-7,10,13-16,23,37H,3-5,8-9,11-12,17-22H2,1-2H3,(H2,32,33).
What are the key properties of [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate?
[2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate has a molecular weight of 565.72 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)phenyl] 2-[2-amino-5-[5-[cyclohexyl(2-hydroxyethyl)amino]-5-oxopentoxy]-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 54370176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).