4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine

C22H17N5O2 — CID 10221563

IUPAC4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc(-c2onc3ccc(-c4ccnc(N)n4)cc23)cc1
InChIInChI=1S/C22H17N5O2/c1-12-20(13(2)28-26-12)14-3-5-15(6-4-14)21-17-11-16(7-8-19(17)27-29-21)18-9-10-24-22(23)25-18/h3-11H,1-2H3,(H2,23,24,25)
InChIKeyUKGPYQVMRHYBJI-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.81
Rot. Bonds3

About 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine

4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine (PubChem CID 10221563) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine
PubChem CID10221563
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc(-c2onc3ccc(-c4ccnc(N)n4)cc23)cc1
InChIInChI=1S/C22H17N5O2/c1-12-20(13(2)28-26-12)14-3-5-15(6-4-14)21-17-11-16(7-8-19(17)27-29-21)18-9-10-24-22(23)25-18/h3-11H,1-2H3,(H2,23,24,25)
InChIKeyUKGPYQVMRHYBJI-UHFFFAOYSA-N
XLogP4.81
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine (CID 10221563) is 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine is Cc1noc(C)c1-c1ccc(-c2onc3ccc(-c4ccnc(N)n4)cc23)cc1.
What is the InChIKey of 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The InChIKey is UKGPYQVMRHYBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-12-20(13(2)28-26-12)14-3-5-15(6-4-14)21-17-11-16(7-8-19(17)27-29-21)18-9-10-24-22(23)25-18/h3-11H,1-2H3,(H2,23,24,25).
What are the key properties of 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine has a molecular weight of 383.41 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 10221563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).