2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid

C26H26N4O2 — CID 19779310

IUPAC2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
SMILESCCCCNc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C26H26N4O2/c1-2-3-16-27-26-29-23-11-7-6-10-22(23)24(30-26)28-17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)25(31)32/h4-15H,2-3,16-17H2,1H3,(H,31,32)(H2,27,28,29,30)
InChIKeyDTZLHYIYMWNPKI-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.82
Rot. Bonds9

About 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid

2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid (PubChem CID 19779310) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
PubChem CID19779310
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
SMILESCCCCNc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C26H26N4O2/c1-2-3-16-27-26-29-23-11-7-6-10-22(23)24(30-26)28-17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)25(31)32/h4-15H,2-3,16-17H2,1H3,(H,31,32)(H2,27,28,29,30)
InChIKeyDTZLHYIYMWNPKI-UHFFFAOYSA-N
XLogP5.82
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
N,N-dimethyl-2-[[2-(propylamino)quinazolin-4-yl]amino]acetamide
CID 80771008
2-(4-octylphenyl)benzoic acid
CID 23035037
2-N-propyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine
CID 80813725
butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
CID 67912201
2-N,4-N-bis(3-phenylpropyl)quinazoline-2,4-diamine
CID 23196584
5-[[2-(ethylamino)quinazolin-4-yl]amino]pentanamide
CID 106241710
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216
N-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]hydroxylamine
CID 71417770
2-[4-[(2-propylquinolin-4-yl)oxymethyl]phenyl]benzoic acid
CID 11741515
4-[[4-(2-carboxyphenyl)phenyl]methylamino]-2-methylquinoline-6-carboxylic acid
CID 54071769
2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid
CID 19787151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid (CID 19779310) is 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid is CCCCNc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1.
What is the InChIKey of 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid?
The InChIKey is DTZLHYIYMWNPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-2-3-16-27-26-29-23-11-7-6-10-22(23)24(30-26)28-17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)25(31)32/h4-15H,2-3,16-17H2,1H3,(H,31,32)(H2,27,28,29,30).
What are the key properties of 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid?
2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid has a molecular weight of 426.52 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19779310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).