2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate

C37H26Cl3N5O2 — CID 158242591

IUPAC2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Cl)nc3cccc(-c4ccccc4)c23)cc1.Clc1nc(Cl)c2c(-c3ccccc3)cccc2n1
InChIInChI=1S/C23H18ClN3O2.C14H8Cl2N2/c1-29-22(28)17-12-10-15(11-13-17)14-25-21-20-18(16-6-3-2-4-7-16)8-5-9-19(20)26-23(24)27-21;15-13-12-10(9-5-2-1-3-6-9)7-4-8-11(12)17-14(16)18-13/h2-13H,14H2,1H3,(H,25,26,27);1-8H
InChIKeyGFSOKOJLYNABHA-UHFFFAOYSA-N
MW679.01 g/mol
LogP9.95
Rot. Bonds6

About 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate

2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate (PubChem CID 158242591) has the molecular formula C37H26Cl3N5O2 and a molecular weight of 679.01 g/mol. Its IUPAC name is 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Name2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
PubChem CID158242591
Molecular FormulaC37H26Cl3N5O2
Molecular Weight679.01 g/mol
Exact Mass677.12
IUPAC Name2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Cl)nc3cccc(-c4ccccc4)c23)cc1.Clc1nc(Cl)c2c(-c3ccccc3)cccc2n1
InChIInChI=1S/C23H18ClN3O2.C14H8Cl2N2/c1-29-22(28)17-12-10-15(11-13-17)14-25-21-20-18(16-6-3-2-4-7-16)8-5-9-19(20)26-23(24)27-21;15-13-12-10(9-5-2-1-3-6-9)7-4-8-11(12)17-14(16)18-13/h2-13H,14H2,1H3,(H,25,26,27);1-8H
InChIKeyGFSOKOJLYNABHA-UHFFFAOYSA-N
XLogP9.95
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate with MolForge

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Related Compounds

Methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
CID 45486361
2-Pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 164613866
Methyl 5-((3-chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 50942535
Methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
CID 166629622
Methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate
CID 166631438
4-(4-Chloro-phenylamino)-2-morpholin-4-yl-quinazoline-7-carboxylic acid methyl ester
CID 44329001
Methyl 5-anilino-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 57500648
Methyl 3-[(3-amino-3-oxopropyl)amino]-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 57664179
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzoate
CID 118916018
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoate
CID 118916023
Methyl 4-[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoate
CID 118916025
Methyl 3-(((6-(bis(4-chlorophenyl)methyl)quinazolin-4-yl)amino)methyl)benzoate
CID 118916052

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The IUPAC name of 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate (CID 158242591) is 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The canonical SMILES for 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(Cl)nc3cccc(-c4ccccc4)c23)cc1.Clc1nc(Cl)c2c(-c3ccccc3)cccc2n1.
What is the InChIKey of 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The InChIKey is GFSOKOJLYNABHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2.C14H8Cl2N2/c1-29-22(28)17-12-10-15(11-13-17)14-25-21-20-18(16-6-3-2-4-7-16)8-5-9-19(20)26-23(24)27-21;15-13-12-10(9-5-2-1-3-6-9)7-4-8-11(12)17-14(16)18-13/h2-13H,14H2,1H3,(H,25,26,27);1-8H.
What are the key properties of 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate has a molecular weight of 679.01 g/mol, XLogP of 9.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-phenylquinazoline;methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 158242591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).