2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

C17H16FN3O — CID 70216292

IUPAC2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESFc1cccc(C2CCc3oc(C4=CC=NCN4)nc3C2)c1
InChIInChI=1S/C17H16FN3O/c18-13-3-1-2-11(8-13)12-4-5-16-15(9-12)21-17(22-16)14-6-7-19-10-20-14/h1-3,6-8,12,20H,4-5,9-10H2
InChIKeyBNCWCQCLGHJWQJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.06
Rot. Bonds2

About 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 70216292) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID70216292
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESFc1cccc(C2CCc3oc(C4=CC=NCN4)nc3C2)c1
InChIInChI=1S/C17H16FN3O/c18-13-3-1-2-11(8-13)12-4-5-16-15(9-12)21-17(22-16)14-6-7-19-10-20-14/h1-3,6-8,12,20H,4-5,9-10H2
InChIKeyBNCWCQCLGHJWQJ-UHFFFAOYSA-N
XLogP3.06
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 70216292) is 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is Fc1cccc(C2CCc3oc(C4=CC=NCN4)nc3C2)c1.
What is the InChIKey of 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is BNCWCQCLGHJWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c18-13-3-1-2-11(8-13)12-4-5-16-15(9-12)21-17(22-16)14-6-7-19-10-20-14/h1-3,6-8,12,20H,4-5,9-10H2.
What are the key properties of 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 297.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydropyrimidin-6-yl)-5-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 70216292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).