methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate

C17H14ClN3O2 — CID 11221139

IUPACmethyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C17H14ClN3O2/c1-21(12-9-7-11(8-10-12)16(22)23-2)15-13-5-3-4-6-14(13)19-17(18)20-15/h3-10H,1-2H3
InChIKeyRYAGEVXEBUGPAF-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.84
Rot. Bonds3

About methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate

methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate (PubChem CID 11221139) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate
PubChem CID11221139
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Namemethyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C17H14ClN3O2/c1-21(12-9-7-11(8-10-12)16(22)23-2)15-13-5-3-4-6-14(13)19-17(18)20-15/h3-10H,1-2H3
InChIKeyRYAGEVXEBUGPAF-UHFFFAOYSA-N
XLogP3.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate?
The IUPAC name of methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate (CID 11221139) is methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate?
The canonical SMILES for methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate is COC(=O)c1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate?
The InChIKey is RYAGEVXEBUGPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-21(12-9-7-11(8-10-12)16(22)23-2)15-13-5-3-4-6-14(13)19-17(18)20-15/h3-10H,1-2H3.
What are the key properties of methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate?
methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate has a molecular weight of 327.77 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate is sourced from PubChem (CID 11221139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).