4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid

C19H21N5O2 — CID 140638645

IUPAC4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
SMILESCN(C)CC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(N)c1
InChIInChI=1S/C19H21N5O2/c1-24(2)10-16(12-5-3-6-13(20)9-12)23-18-14-7-4-8-15(19(25)26)17(14)21-11-22-18/h3-9,11,16H,10,20H2,1-2H3,(H,25,26)(H,21,22,23)
InChIKeyWKABDTVUVVBFEF-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.62
Rot. Bonds6

About 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid

4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 140638645) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
PubChem CID140638645
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
SMILESCN(C)CC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(N)c1
InChIInChI=1S/C19H21N5O2/c1-24(2)10-16(12-5-3-6-13(20)9-12)23-18-14-7-4-8-15(19(25)26)17(14)21-11-22-18/h3-9,11,16H,10,20H2,1-2H3,(H,25,26)(H,21,22,23)
InChIKeyWKABDTVUVVBFEF-UHFFFAOYSA-N
XLogP2.62
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid
CID 140638583
4-[[1-(3-aminophenyl)-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763260
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523
4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788365
4-[[(1S)-2-(ethylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140576306
4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid
CID 140638619
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
CID 140576302
4-[(2-methoxy-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 77228144
4-(methylamino)quinazoline-8-carboxylic acid
CID 71208033
methyl 4-(1-phenylpropylamino)quinazoline-8-carboxylate
CID 90908057
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632841
4-[[2-amino-1-(3,4-dimethoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
CID 46869252

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid (CID 140638645) is 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid is CN(C)CC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(N)c1.
What is the InChIKey of 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is WKABDTVUVVBFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-24(2)10-16(12-5-3-6-13(20)9-12)23-18-14-7-4-8-15(19(25)26)17(14)21-11-22-18/h3-9,11,16H,10,20H2,1-2H3,(H,25,26)(H,21,22,23).
What are the key properties of 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid?
4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).