2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol

C20H18N4O2 — CID 70963269

IUPAC2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCc1noc2cc(-c3cc(NCC(O)c4ccccc4)ncn3)ccc12
InChIInChI=1S/C20H18N4O2/c1-13-16-8-7-15(9-19(16)26-24-13)17-10-20(23-12-22-17)21-11-18(25)14-5-3-2-4-6-14/h2-10,12,18,25H,11H2,1H3,(H,21,22,23)
InChIKeyBQFXADFYLUAQEA-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.74
Rot. Bonds5

About 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol

2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 70963269) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID70963269
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCc1noc2cc(-c3cc(NCC(O)c4ccccc4)ncn3)ccc12
InChIInChI=1S/C20H18N4O2/c1-13-16-8-7-15(9-19(16)26-24-13)17-10-20(23-12-22-17)21-11-18(25)14-5-3-2-4-6-14/h2-10,12,18,25H,11H2,1H3,(H,21,22,23)
InChIKeyBQFXADFYLUAQEA-UHFFFAOYSA-N
XLogP3.74
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol (CID 70963269) is 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol is Cc1noc2cc(-c3cc(NCC(O)c4ccccc4)ncn3)ccc12.
What is the InChIKey of 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is BQFXADFYLUAQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-16-8-7-15(9-19(16)26-24-13)17-10-20(23-12-22-17)21-11-18(25)14-5-3-2-4-6-14/h2-10,12,18,25H,11H2,1H3,(H,21,22,23).
What are the key properties of 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 346.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 70963269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).