methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate

C22H18N4O3 — CID 142747612

IUPACmethyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate
SMILESCOC(=O)c1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIInChI=1S/C22H18N4O3/c1-29-22(28)15-8-9-19(27)17(11-15)21-25-18-7-3-2-6-16(18)20(26-21)24-13-14-5-4-10-23-12-14/h2-12,27H,13H2,1H3,(H,24,25,26)
InChIKeyBCYOPZGXQUMCPD-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.80
Rot. Bonds5

About methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate

methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate (PubChem CID 142747612) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate
PubChem CID142747612
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Namemethyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate
SMILESCOC(=O)c1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIInChI=1S/C22H18N4O3/c1-29-22(28)15-8-9-19(27)17(11-15)21-25-18-7-3-2-6-16(18)20(26-21)24-13-14-5-4-10-23-12-14/h2-12,27H,13H2,1H3,(H,24,25,26)
InChIKeyBCYOPZGXQUMCPD-UHFFFAOYSA-N
XLogP3.80
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate (CID 142747612) is methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate is COC(=O)c1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1.
What is the InChIKey of methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate?
The InChIKey is BCYOPZGXQUMCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-29-22(28)15-8-9-19(27)17(11-15)21-25-18-7-3-2-6-16(18)20(26-21)24-13-14-5-4-10-23-12-14/h2-12,27H,13H2,1H3,(H,24,25,26).
What are the key properties of methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate?
methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate has a molecular weight of 386.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzoate is sourced from PubChem (CID 142747612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).