ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate

C22H25N3O2 — CID 23734012

IUPACethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(C(CC)CC)nc3ccccc23)c1
InChIInChI=1S/C22H25N3O2/c1-4-15(5-2)20-24-19-13-8-7-12-18(19)21(25-20)23-17-11-9-10-16(14-17)22(26)27-6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25)
InChIKeyZZSZPUSPSUWBIP-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.45
Rot. Bonds7

About ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate

ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate (PubChem CID 23734012) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate
PubChem CID23734012
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nameethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(C(CC)CC)nc3ccccc23)c1
InChIInChI=1S/C22H25N3O2/c1-4-15(5-2)20-24-19-13-8-7-12-18(19)21(25-20)23-17-11-9-10-16(14-17)22(26)27-6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25)
InChIKeyZZSZPUSPSUWBIP-UHFFFAOYSA-N
XLogP5.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
CID 1402949
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329
ethyl 3-(2-aminoanilino)benzoate
CID 59419795

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate (CID 23734012) is ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2nc(C(CC)CC)nc3ccccc23)c1.
What is the InChIKey of ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate?
The InChIKey is ZZSZPUSPSUWBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-15(5-2)20-24-19-13-8-7-12-18(19)21(25-20)23-17-11-9-10-16(14-17)22(26)27-6-3/h7-15H,4-6H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate?
ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate has a molecular weight of 363.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 23734012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).