3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

C17H18N4O2 — CID 91761814

IUPAC3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCc3nc4ccccc4o3)ncn2)C1
InChIInChI=1S/C17H18N4O2/c22-12-7-11(8-12)14-9-16(20-10-19-14)18-6-5-17-21-13-3-1-2-4-15(13)23-17/h1-4,9-12,22H,5-8H2,(H,18,19,20)
InChIKeyYSUUDMZAXPCUCP-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.51
Rot. Bonds5

About 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91761814) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91761814
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCc3nc4ccccc4o3)ncn2)C1
InChIInChI=1S/C17H18N4O2/c22-12-7-11(8-12)14-9-16(20-10-19-14)18-6-5-17-21-13-3-1-2-4-15(13)23-17/h1-4,9-12,22H,5-8H2,(H,18,19,20)
InChIKeyYSUUDMZAXPCUCP-UHFFFAOYSA-N
XLogP2.51
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91761814) is 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(NCCc3nc4ccccc4o3)ncn2)C1.
What is the InChIKey of 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is YSUUDMZAXPCUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-12-7-11(8-12)14-9-16(20-10-19-14)18-6-5-17-21-13-3-1-2-4-15(13)23-17/h1-4,9-12,22H,5-8H2,(H,18,19,20).
What are the key properties of 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 310.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91761814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).