methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate

C22H18N4O2 — CID 91440929

IUPACmethyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate
SMILESCOC(=O)c1cccc(-c2ccccc2)c1-c1ccc2nc(N)nc(N)c2c1
InChIInChI=1S/C22H18N4O2/c1-28-21(27)16-9-5-8-15(13-6-3-2-4-7-13)19(16)14-10-11-18-17(12-14)20(23)26-22(24)25-18/h2-12H,1H3,(H4,23,24,25,26)
InChIKeyKRLQZOJUSPVVLP-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.91
Rot. Bonds3

About methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate

methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate (PubChem CID 91440929) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate
PubChem CID91440929
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Namemethyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate
SMILESCOC(=O)c1cccc(-c2ccccc2)c1-c1ccc2nc(N)nc(N)c2c1
InChIInChI=1S/C22H18N4O2/c1-28-21(27)16-9-5-8-15(13-6-3-2-4-7-13)19(16)14-10-11-18-17(12-14)20(23)26-22(24)25-18/h2-12H,1H3,(H4,23,24,25,26)
InChIKeyKRLQZOJUSPVVLP-UHFFFAOYSA-N
XLogP3.91
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate
CID 91231558
methyl 2-amino-4-phenylquinazoline-5-carboxylate
CID 174554853
methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
CID 68916021
methyl 4-amino-6-phenylquinoline-3-carboxylate
CID 102614814
methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
CID 154647076
methyl 2-amino-3-(4-methoxyphenyl)benzoate
CID 171919931
methyl 2-amino-3-phenylpyridine-4-carboxylate
CID 133098297
methyl 3-phenylquinoline-5-carboxylate
CID 15789216
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl acridine-1-carboxylate
CID 54560619

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate?
The IUPAC name of methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate (CID 91440929) is methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate.
What is the SMILES notation for methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate?
The canonical SMILES for methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate is COC(=O)c1cccc(-c2ccccc2)c1-c1ccc2nc(N)nc(N)c2c1.
What is the InChIKey of methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate?
The InChIKey is KRLQZOJUSPVVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-28-21(27)16-9-5-8-15(13-6-3-2-4-7-13)19(16)14-10-11-18-17(12-14)20(23)26-22(24)25-18/h2-12H,1H3,(H4,23,24,25,26).
What are the key properties of methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate?
methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate is sourced from PubChem (CID 91440929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).