5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole

C18H16FN3O — CID 58076805

IUPAC5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(C2CCc3oc(-c4ccncn4)nc3C2)c1
InChIInChI=1S/C18H16FN3O/c1-11-6-13(8-14(19)7-11)12-2-3-17-16(9-12)22-18(23-17)15-4-5-20-10-21-15/h4-8,10,12H,2-3,9H2,1H3
InChIKeyWPTVFHXYGGEPTG-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.85
Rot. Bonds2

About 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole

5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 58076805) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID58076805
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(C2CCc3oc(-c4ccncn4)nc3C2)c1
InChIInChI=1S/C18H16FN3O/c1-11-6-13(8-14(19)7-11)12-2-3-17-16(9-12)22-18(23-17)15-4-5-20-10-21-15/h4-8,10,12H,2-3,9H2,1H3
InChIKeyWPTVFHXYGGEPTG-UHFFFAOYSA-N
XLogP3.85
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 58076805) is 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole is Cc1cc(F)cc(C2CCc3oc(-c4ccncn4)nc3C2)c1.
What is the InChIKey of 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is WPTVFHXYGGEPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-11-6-13(8-14(19)7-11)12-2-3-17-16(9-12)22-18(23-17)15-4-5-20-10-21-15/h4-8,10,12H,2-3,9H2,1H3.
What are the key properties of 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 309.34 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 58076805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).