N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine

C23H15FN4O — CID 10134485

IUPACN-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine
SMILESFc1ccc(Nc2nccc(-c3ccc4noc(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C23H15FN4O/c24-17-7-9-18(10-8-17)26-23-25-13-12-20(27-23)16-6-11-21-19(14-16)22(29-28-21)15-4-2-1-3-5-15/h1-14H,(H,25,26,27)
InChIKeyREZGPXBQSJUSCV-UHFFFAOYSA-N
MW382.40 g/mol
LogP5.83
Rot. Bonds4

About N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine

N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine (PubChem CID 10134485) has the molecular formula C23H15FN4O and a molecular weight of 382.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine
PubChem CID10134485
Molecular FormulaC23H15FN4O
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC NameN-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine
SMILESFc1ccc(Nc2nccc(-c3ccc4noc(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C23H15FN4O/c24-17-7-9-18(10-8-17)26-23-25-13-12-20(27-23)16-6-11-21-19(14-16)22(29-28-21)15-4-2-1-3-5-15/h1-14H,(H,25,26,27)
InChIKeyREZGPXBQSJUSCV-UHFFFAOYSA-N
XLogP5.83
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine (CID 10134485) is N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine is Fc1ccc(Nc2nccc(-c3ccc4noc(-c5ccccc5)c4c3)n2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine?
The InChIKey is REZGPXBQSJUSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O/c24-17-7-9-18(10-8-17)26-23-25-13-12-20(27-23)16-6-11-21-19(14-16)22(29-28-21)15-4-2-1-3-5-15/h1-14H,(H,25,26,27).
What are the key properties of N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine?
N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine has a molecular weight of 382.40 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 10134485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).