methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate

C24H22N4O2 — CID 71690791

IUPACmethyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NCc3ccc(C)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C24H22N4O2/c1-16-7-9-17(10-8-16)15-25-22-20-5-3-4-6-21(20)27-24(28-22)26-19-13-11-18(12-14-19)23(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28)
InChIKeyKIVFIOMZTYJKCF-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.08
Rot. Bonds6

About methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate

methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate (PubChem CID 71690791) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
PubChem CID71690791
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Namemethyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NCc3ccc(C)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C24H22N4O2/c1-16-7-9-17(10-8-16)15-25-22-20-5-3-4-6-21(20)27-24(28-22)26-19-13-11-18(12-14-19)23(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28)
InChIKeyKIVFIOMZTYJKCF-UHFFFAOYSA-N
XLogP5.08
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate with MolForge

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Related Compounds

2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid
CID 91963954
methyl 4-[[4-(propylamino)quinazolin-2-yl]amino]benzoate
CID 91966196
methyl 4-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzoate
CID 11689305
2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
4-N-[(4-methoxyphenyl)methyl]-2-N-pyridin-4-ylquinazoline-2,4-diamine
CID 71690909
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
4-methyl-2-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]phenol
CID 71690802
1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone
CID 91963399
4-N-benzyl-2-N-(3-fluoro-5-methylphenyl)quinazoline-2,4-diamine
CID 46224524
2-N-[4-(dimethylamino)phenyl]-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 91963396

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate (CID 71690791) is methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(NCc3ccc(C)cc3)c3ccccc3n2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate?
The InChIKey is KIVFIOMZTYJKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-7-9-17(10-8-16)15-25-22-20-5-3-4-6-21(20)27-24(28-22)26-19-13-11-18(12-14-19)23(29)30-2/h3-14H,15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate?
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate has a molecular weight of 398.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate is sourced from PubChem (CID 71690791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).