methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride

C23H21ClN4O2 — CID 2929982

IUPACmethyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1.Cl
InChIInChI=1S/C23H20N4O2.ClH/c1-29-22(28)17-11-13-18(14-12-17)25-23-26-20-10-6-5-9-19(20)21(27-23)24-15-16-7-3-2-4-8-16;/h2-14H,15H2,1H3,(H2,24,25,26,27);1H
InChIKeyCPTYCPPOXALNCR-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.19
Rot. Bonds6

About methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride

methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride (PubChem CID 2929982) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride
PubChem CID2929982
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Namemethyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1.Cl
InChIInChI=1S/C23H20N4O2.ClH/c1-29-22(28)17-11-13-18(14-12-17)25-23-26-20-10-6-5-9-19(20)21(27-23)24-15-16-7-3-2-4-8-16;/h2-14H,15H2,1H3,(H2,24,25,26,27);1H
InChIKeyCPTYCPPOXALNCR-UHFFFAOYSA-N
XLogP5.19
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 1418188
CID 1418188
CID 694929
CID 694929
CID 1186125
CID 1186125
CID 1186128
CID 1186128
CID 734458
CID 734458
CID 2788197
CID 2788197
CID 2789795
CID 2789795
CID 487401
CID 487401
CID 487402
CID 487402
CID 776448
CID 776448
CID 826384
CID 826384
CID 1187249
CID 1187249

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride (CID 2929982) is methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride is COC(=O)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1.Cl.
What is the InChIKey of methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride?
The InChIKey is CPTYCPPOXALNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2.ClH/c1-29-22(28)17-11-13-18(14-12-17)25-23-26-20-10-6-5-9-19(20)21(27-23)24-15-16-7-3-2-4-8-16;/h2-14H,15H2,1H3,(H2,24,25,26,27);1H.
What are the key properties of methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride?
methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride is sourced from PubChem (CID 2929982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).