4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid

C25H28N4O2 — CID 68679940

IUPAC4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid
SMILESNCC1CCCC(CNc2nc(C=Cc3ccc(C(=O)O)cc3)nc3ccccc23)C1
InChIInChI=1S/C25H28N4O2/c26-15-18-4-3-5-19(14-18)16-27-24-21-6-1-2-7-22(21)28-23(29-24)13-10-17-8-11-20(12-9-17)25(30)31/h1-2,6-13,18-19H,3-5,14-16,26H2,(H,30,31)(H,27,28,29)
InChIKeyFFQHMTSAAJUULE-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.68
Rot. Bonds7

About 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid

4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid (PubChem CID 68679940) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid
PubChem CID68679940
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid
SMILESNCC1CCCC(CNc2nc(C=Cc3ccc(C(=O)O)cc3)nc3ccccc23)C1
InChIInChI=1S/C25H28N4O2/c26-15-18-4-3-5-19(14-18)16-27-24-21-6-1-2-7-22(21)28-23(29-24)13-10-17-8-11-20(12-9-17)25(30)31/h1-2,6-13,18-19H,3-5,14-16,26H2,(H,30,31)(H,27,28,29)
InChIKeyFFQHMTSAAJUULE-UHFFFAOYSA-N
XLogP4.68
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid (CID 68679940) is 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid is NCC1CCCC(CNc2nc(C=Cc3ccc(C(=O)O)cc3)nc3ccccc23)C1.
What is the InChIKey of 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid?
The InChIKey is FFQHMTSAAJUULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c26-15-18-4-3-5-19(14-18)16-27-24-21-6-1-2-7-22(21)28-23(29-24)13-10-17-8-11-20(12-9-17)25(30)31/h1-2,6-13,18-19H,3-5,14-16,26H2,(H,30,31)(H,27,28,29).
What are the key properties of 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid?
4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid has a molecular weight of 416.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 68679940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).