4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride

C25H23ClN4O5 — CID 162161299

About 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride

4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride (PubChem CID 162161299) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride
• PubChem CID: 162161299
• Molecular Formula: C25H23ClN4O5
• Molecular Weight: 494.94 g/mol
• Exact Mass: 494.14
• IUPAC Name: 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride
• SMILES: CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)cc3)c2)c2cc(CO)c(OC)cc2n1.Cl
• InChI: InChI=1S/C25H22N4O5.ClH/c1-26-25-28-20-12-21(34-2)17(13-30)11-19(20)22(29-25)16-4-3-5-18(10-16)27-23(31)14-6-8-15(9-7-14)24(32)33;/h3-12,30H,13H2,1-2H3,(H,27,31)(H,32,33)(H,26,28,29);1H
• InChIKey: ZGDOXJUQUASYRF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.94
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride?

The IUPAC name of 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride (CID 162161299) is 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride is CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)cc3)c2)c2cc(CO)c(OC)cc2n1.Cl.

What is the InChIKey of 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride?

The InChIKey is ZGDOXJUQUASYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5.ClH/c1-26-25-28-20-12-21(34-2)17(13-30)11-19(20)22(29-25)16-4-3-5-18(10-16)27-23(31)14-6-8-15(9-7-14)24(32)33;/h3-12,30H,13H2,1-2H3,(H,27,31)(H,32,33)(H,26,28,29);1H.

What are the key properties of 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride?

4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride has a molecular weight of 494.94 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 162161299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).