[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate

C22H24N4O2 — CID 22639804

IUPAC[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C22H24N4O2/c1-15(27)28-18-13-11-17(12-14-18)24-22-25-20-10-6-5-9-19(20)21(26-22)23-16-7-3-2-4-8-16/h2-10,17-18H,11-14H2,1H3,(H2,23,24,25,26)
InChIKeyILTWEJJNFNHNJJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.66
Rot. Bonds5

About [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate

[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate (PubChem CID 22639804) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate
PubChem CID22639804
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C22H24N4O2/c1-15(27)28-18-13-11-17(12-14-18)24-22-25-20-10-6-5-9-19(20)21(26-22)23-16-7-3-2-4-8-16/h2-10,17-18H,11-14H2,1H3,(H2,23,24,25,26)
InChIKeyILTWEJJNFNHNJJ-UHFFFAOYSA-N
XLogP4.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate?
The IUPAC name of [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate (CID 22639804) is [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate.
What is the SMILES notation for [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate?
The canonical SMILES for [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate is CC(=O)OC1CCC(Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1.
What is the InChIKey of [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate?
The InChIKey is ILTWEJJNFNHNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15(27)28-18-13-11-17(12-14-18)24-22-25-20-10-6-5-9-19(20)21(26-22)23-16-7-3-2-4-8-16/h2-10,17-18H,11-14H2,1H3,(H2,23,24,25,26).
What are the key properties of [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate?
[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate has a molecular weight of 376.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl] acetate is sourced from PubChem (CID 22639804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).