4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid

C20H21N5O4 — CID 140638583

IUPAC4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid
SMILESCN(C)CCC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O4/c1-24(2)10-9-17(13-5-3-6-14(11-13)25(28)29)23-19-15-7-4-8-16(20(26)27)18(15)21-12-22-19/h3-8,11-12,17H,9-10H2,1-2H3,(H,26,27)(H,21,22,23)
InChIKeyJMOFFQUGZUEPBD-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.34
Rot. Bonds8

About 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid

4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid (PubChem CID 140638583) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid
PubChem CID140638583
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid
SMILESCN(C)CCC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O4/c1-24(2)10-9-17(13-5-3-6-14(11-13)25(28)29)23-19-15-7-4-8-16(20(26)27)18(15)21-12-22-19/h3-8,11-12,17H,9-10H2,1-2H3,(H,26,27)(H,21,22,23)
InChIKeyJMOFFQUGZUEPBD-UHFFFAOYSA-N
XLogP3.34
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid
CID 68756154
4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
CID 140638645
4-[[(1S)-2-(ethylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140576306
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
CID 140576302
methyl 4-(1-phenylpropylamino)quinazoline-8-carboxylate
CID 90908057
4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
CID 123842402
4-[(2-methoxy-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 77228144
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
2-[2-(dimethylamino)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 98016555
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632841

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid (CID 140638583) is 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid is CN(C)CCC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is JMOFFQUGZUEPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-24(2)10-9-17(13-5-3-6-14(11-13)25(28)29)23-19-15-7-4-8-16(20(26)27)18(15)21-12-22-19/h3-8,11-12,17H,9-10H2,1-2H3,(H,26,27)(H,21,22,23).
What are the key properties of 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid?
4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).