methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate

C18H16FN3O2 — CID 133449673

IUPACmethyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ncnc3cccc(C)c23)c1
InChIInChI=1S/C18H16FN3O2/c1-11-4-3-5-15-16(11)17(22-10-21-15)20-9-13-8-12(18(23)24-2)6-7-14(13)19/h3-8,10H,9H2,1-2H3,(H,20,21,22)
InChIKeyWWUAPMCVFPUSAP-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate

methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate (PubChem CID 133449673) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate
PubChem CID133449673
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Namemethyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ncnc3cccc(C)c23)c1
InChIInChI=1S/C18H16FN3O2/c1-11-4-3-5-15-16(11)17(22-10-21-15)20-9-13-8-12(18(23)24-2)6-7-14(13)19/h3-8,10H,9H2,1-2H3,(H,20,21,22)
InChIKeyWWUAPMCVFPUSAP-UHFFFAOYSA-N
XLogP3.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
CID 115951164
methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
CID 133449615
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-methylquinazolin-4-amine
CID 133411366
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
CID 62331910
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
CID 133449717
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate (CID 133449673) is methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(F)c(CNc2ncnc3cccc(C)c23)c1.
What is the InChIKey of methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate?
The InChIKey is WWUAPMCVFPUSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-11-4-3-5-15-16(11)17(22-10-21-15)20-9-13-8-12(18(23)24-2)6-7-14(13)19/h3-8,10H,9H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate?
methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate has a molecular weight of 325.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 133449673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).