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

C22H18N4O2 — CID 1186126

IUPACethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIInChI=1S/C22H18N4O2/c1-2-28-22(27)15-7-5-9-17(13-15)24-21-18-10-3-4-11-19(18)25-20(26-21)16-8-6-12-23-14-16/h3-14H,2H2,1H3,(H,24,25,26)
InChIKeyUVPORWBRSBFWIW-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.61
Rot. Bonds5

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

ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate (PubChem CID 1186126) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
PubChem CID1186126
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Nameethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIInChI=1S/C22H18N4O2/c1-2-28-22(27)15-7-5-9-17(13-15)24-21-18-10-3-4-11-19(18)25-20(26-21)16-8-6-12-23-14-16/h3-14H,2H2,1H3,(H,24,25,26)
InChIKeyUVPORWBRSBFWIW-UHFFFAOYSA-N
XLogP4.61
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
2,2-Difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861578
2-Iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861582
2-Hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861586
2-Fluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861591
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate (CID 1186126) is ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.
What is the InChIKey of ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate?
The InChIKey is UVPORWBRSBFWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-2-28-22(27)15-7-5-9-17(13-15)24-21-18-10-3-4-11-19(18)25-20(26-21)16-8-6-12-23-14-16/h3-14H,2H2,1H3,(H,24,25,26).
What are the key properties of ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate?
ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 1186126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).