methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate

C23H20N4O2 — CID 71690613

IUPACmethyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3ccc(C)cc3)c3ccccc3n2)c1
InChIInChI=1S/C23H20N4O2/c1-15-10-12-17(13-11-15)24-21-19-8-3-4-9-20(19)26-23(27-21)25-18-7-5-6-16(14-18)22(28)29-2/h3-14H,1-2H3,(H2,24,25,26,27)
InChIKeyAUPFJLMNOPCKEJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.21
Rot. Bonds5

About methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate

methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate (PubChem CID 71690613) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
PubChem CID71690613
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Namemethyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3ccc(C)cc3)c3ccccc3n2)c1
InChIInChI=1S/C23H20N4O2/c1-15-10-12-17(13-11-15)24-21-19-8-3-4-9-20(19)26-23(27-21)25-18-7-5-6-16(14-18)22(28)29-2/h3-14H,1-2H3,(H2,24,25,26,27)
InChIKeyAUPFJLMNOPCKEJ-UHFFFAOYSA-N
XLogP5.21
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
Stk008107
CID 694929
(2,4-Diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate
CID 3008593
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613
4-[(2,4-Diaminoquinazolin-6-yl)methoxycarbonyl]benzoic acid
CID 487409
Benzyl 2,4-diaminoquinazoline-6-carboxylate
CID 487401
(2,4-Diaminoquinazolin-6-yl)methyl benzoate
CID 487402
4-[(4-Phenylquinazolin-2-yl)amino]benzoic acid
CID 776448
4-{[2-(4-Nitrophenyl)quinazolin-4-yl]amino}benzoic acid
CID 1187249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate (CID 71690613) is methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(Nc3ccc(C)cc3)c3ccccc3n2)c1.
What is the InChIKey of methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate?
The InChIKey is AUPFJLMNOPCKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-15-10-12-17(13-11-15)24-21-19-8-3-4-9-20(19)26-23(27-21)25-18-7-5-6-16(14-18)22(28)29-2/h3-14H,1-2H3,(H2,24,25,26,27).
What are the key properties of methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate?
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate has a molecular weight of 384.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate is sourced from PubChem (CID 71690613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).