butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate

C19H18ClN3O2 — CID 22693003

IUPACbutyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C19H18ClN3O2/c1-2-3-12-25-18(24)13-8-10-14(11-9-13)21-17-15-6-4-5-7-16(15)22-19(20)23-17/h4-11H,2-3,12H2,1H3,(H,21,22,23)
InChIKeyVZEOZVRTKSMNLK-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.98
Rot. Bonds6

About butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate

butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate (PubChem CID 22693003) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
PubChem CID22693003
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Namebutyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C19H18ClN3O2/c1-2-3-12-25-18(24)13-8-10-14(11-9-13)21-17-15-6-4-5-7-16(15)22-19(20)23-17/h4-11H,2-3,12H2,1H3,(H,21,22,23)
InChIKeyVZEOZVRTKSMNLK-UHFFFAOYSA-N
XLogP4.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloroquinazolin-4-yl)amino]benzamide
CID 22692750
4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
CID 22692967
propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 82066170
2-chloro-N-(4-propylphenyl)quinazolin-4-amine
CID 63548383
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
4-[(2-chloroquinazolin-4-yl)amino]phenol
CID 22692945
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110431097
(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
[4-[(2-chloroquinazolin-4-yl)amino]phenyl]-piperidin-1-ylmethanone
CID 85471593

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate?
The IUPAC name of butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate (CID 22693003) is butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate?
The canonical SMILES for butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate is CCCCOC(=O)c1ccc(Nc2nc(Cl)nc3ccccc23)cc1.
What is the InChIKey of butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate?
The InChIKey is VZEOZVRTKSMNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-2-3-12-25-18(24)13-8-10-14(11-9-13)21-17-15-6-4-5-7-16(15)22-19(20)23-17/h4-11H,2-3,12H2,1H3,(H,21,22,23).
What are the key properties of butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate?
butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate has a molecular weight of 355.83 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 22693003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).