methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid

C53H40N10O4 — CID 157220042

IUPACmethyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1.O=C(O)c1ccc(CNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C27H21N5O2.C26H19N5O2/c1-34-27(33)20-12-10-18(11-13-20)14-30-26-24-22(19-6-3-2-4-7-19)8-5-9-23(24)31-25(32-26)21-15-28-17-29-16-21;32-26(33)19-11-9-17(10-12-19)13-29-25-23-21(18-5-2-1-3-6-18)7-4-8-22(23)30-24(31-25)20-14-27-16-28-15-20/h2-13,15-17H,14H2,1H3,(H,30,31,32);1-12,14-16H,13H2,(H,32,33)(H,29,30,31)
InChIKeyASWJODUNCZOGHK-UHFFFAOYSA-N
MW880.97 g/mol
LogP10.22
Rot. Bonds12

About methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid

methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid (PubChem CID 157220042) has the molecular formula C53H40N10O4 and a molecular weight of 880.97 g/mol. Its IUPAC name is methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Namemethyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid
PubChem CID157220042
Molecular FormulaC53H40N10O4
Molecular Weight880.97 g/mol
Exact Mass880.32
IUPAC Namemethyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1.O=C(O)c1ccc(CNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C27H21N5O2.C26H19N5O2/c1-34-27(33)20-12-10-18(11-13-20)14-30-26-24-22(19-6-3-2-4-7-19)8-5-9-23(24)31-25(32-26)21-15-28-17-29-16-21;32-26(33)19-11-9-17(10-12-19)13-29-25-23-21(18-5-2-1-3-6-18)7-4-8-22(23)30-24(31-25)20-14-27-16-28-15-20/h2-13,15-17H,14H2,1H3,(H,30,31,32);1-12,14-16H,13H2,(H,32,33)(H,29,30,31)
InChIKeyASWJODUNCZOGHK-UHFFFAOYSA-N
XLogP10.22
TPSA190.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.97
LogP ≤ 510.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

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
Methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
CID 45486361
5-(Benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942345
5-(2-Phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942347
5-(3-Phenylpropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942437
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320899
3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323575
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678
5-Anilinobenzo[c][2,7]naphthyridine-8-carboxylic acid
CID 50942634
5-Anilinobenzo[h][1,6]naphthyridine-8-carboxylic acid
CID 50942725

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid (CID 157220042) is methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid is COC(=O)c1ccc(CNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1.O=C(O)c1ccc(CNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1.
What is the InChIKey of methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid?
The InChIKey is ASWJODUNCZOGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2.C26H19N5O2/c1-34-27(33)20-12-10-18(11-13-20)14-30-26-24-22(19-6-3-2-4-7-19)8-5-9-23(24)31-25(32-26)21-15-28-17-29-16-21;32-26(33)19-11-9-17(10-12-19)13-29-25-23-21(18-5-2-1-3-6-18)7-4-8-22(23)30-24(31-25)20-14-27-16-28-15-20/h2-13,15-17H,14H2,1H3,(H,30,31,32);1-12,14-16H,13H2,(H,32,33)(H,29,30,31).
What are the key properties of methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid?
methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid has a molecular weight of 880.97 g/mol, XLogP of 10.22, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoate;4-[[(5-phenyl-2-pyrimidin-5-ylquinazolin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 157220042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).