[3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol

C24H18N4O2 — CID 10271945

IUPAC[3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol
SMILESNc1nccc(-c2ccc3noc(-c4cccc(-c5cccc(CO)c5)c4)c3c2)n1
InChIInChI=1S/C24H18N4O2/c25-24-26-10-9-21(27-24)18-7-8-22-20(13-18)23(30-28-22)19-6-2-5-17(12-19)16-4-1-3-15(11-16)14-29/h1-13,29H,14H2,(H2,25,26,27)
InChIKeyDXTNZECEDHQUCO-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.69
Rot. Bonds4

About [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol

[3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol (PubChem CID 10271945) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol
PubChem CID10271945
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name[3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol
SMILESNc1nccc(-c2ccc3noc(-c4cccc(-c5cccc(CO)c5)c4)c3c2)n1
InChIInChI=1S/C24H18N4O2/c25-24-26-10-9-21(27-24)18-7-8-22-20(13-18)23(30-28-22)19-6-2-5-17(12-19)16-4-1-3-15(11-16)14-29/h1-13,29H,14H2,(H2,25,26,27)
InChIKeyDXTNZECEDHQUCO-UHFFFAOYSA-N
XLogP4.69
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol?
The IUPAC name of [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol (CID 10271945) is [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol.
What is the SMILES notation for [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol?
The canonical SMILES for [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol is Nc1nccc(-c2ccc3noc(-c4cccc(-c5cccc(CO)c5)c4)c3c2)n1.
What is the InChIKey of [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol?
The InChIKey is DXTNZECEDHQUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c25-24-26-10-9-21(27-24)18-7-8-22-20(13-18)23(30-28-22)19-6-2-5-17(12-19)16-4-1-3-15(11-16)14-29/h1-13,29H,14H2,(H2,25,26,27).
What are the key properties of [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol?
[3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol has a molecular weight of 394.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol is sourced from PubChem (CID 10271945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).