methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate

C23H18ClN3O2 — CID 86670615

IUPACmethyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Cl)nc3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C23H18ClN3O2/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/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyBCLAHPIKUXAARP-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.35
Rot. Bonds5

About methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate

methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate (PubChem CID 86670615) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
PubChem CID86670615
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Namemethyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Cl)nc3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C23H18ClN3O2/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/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyBCLAHPIKUXAARP-UHFFFAOYSA-N
XLogP5.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-chloro-N-[(4-ethylphenyl)methyl]-5-phenylquinazolin-4-amine
CID 88886946
methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 134214840
2-chloro-N-[(3-fluorophenyl)methyl]-5-phenylquinazolin-4-amine
CID 88886857
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-5-phenylquinazolin-4-amine
CID 88886862
N-benzyl-2,5-dichloroquinazolin-4-amine
CID 87550452
N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide
CID 44819220
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate
CID 142260549
2-[4-[[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]benzoic acid
CID 19787151
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
CID 71690791
3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
CID 173357452
methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
CID 58629113

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate (CID 86670615) is methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(Cl)nc3cccc(-c4ccccc4)c23)cc1.
What is the InChIKey of methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The InChIKey is BCLAHPIKUXAARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/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/h2-13H,14H2,1H3,(H,25,26,27).
What are the key properties of methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate has a molecular weight of 403.87 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 86670615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).