5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine

C21H22N6O — CID 50991238

IUPAC5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine
SMILESCN1CCC(Nc2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1
InChIInChI=1S/C21H22N6O/c1-27-8-6-15(7-9-27)25-20-16-10-13(2-4-17(16)23-12-24-20)14-3-5-19-18(11-14)26-21(22)28-19/h2-5,10-12,15H,6-9H2,1H3,(H2,22,26)(H,23,24,25)
InChIKeyWGUSFAHBYDPUBJ-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.53
Rot. Bonds3

About 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine

5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 50991238) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID50991238
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine
SMILESCN1CCC(Nc2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1
InChIInChI=1S/C21H22N6O/c1-27-8-6-15(7-9-27)25-20-16-10-13(2-4-17(16)23-12-24-20)14-3-5-19-18(11-14)26-21(22)28-19/h2-5,10-12,15H,6-9H2,1H3,(H2,22,26)(H,23,24,25)
InChIKeyWGUSFAHBYDPUBJ-UHFFFAOYSA-N
XLogP3.53
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine (CID 50991238) is 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine is CN1CCC(Nc2ncnc3ccc(-c4ccc5oc(N)nc5c4)cc23)CC1.
What is the InChIKey of 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is WGUSFAHBYDPUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-27-8-6-15(7-9-27)25-20-16-10-13(2-4-17(16)23-12-24-20)14-3-5-19-18(11-14)26-21(22)28-19/h2-5,10-12,15H,6-9H2,1H3,(H2,22,26)(H,23,24,25).
What are the key properties of 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine?
5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 374.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 50991238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).