2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one

C25H22FN3O2 — CID 68836321

IUPAC2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one
SMILESCCn1c(Nc2ccccc2)ncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O
InChIInChI=1S/C25H22FN3O2/c1-2-29-24(30)21(16-27-25(29)28-20-11-7-4-8-12-20)19-13-14-23(22(26)15-19)31-17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3,(H,27,28)
InChIKeyOZGGWWOXTWCGIB-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.39
Rot. Bonds7

About 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one

2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one (PubChem CID 68836321) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one
PubChem CID68836321
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one
SMILESCCn1c(Nc2ccccc2)ncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O
InChIInChI=1S/C25H22FN3O2/c1-2-29-24(30)21(16-27-25(29)28-20-11-7-4-8-12-20)19-13-14-23(22(26)15-19)31-17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3,(H,27,28)
InChIKeyOZGGWWOXTWCGIB-UHFFFAOYSA-N
XLogP5.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one?
The IUPAC name of 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one (CID 68836321) is 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one.
What is the SMILES notation for 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one?
The canonical SMILES for 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one is CCn1c(Nc2ccccc2)ncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O.
What is the InChIKey of 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one?
The InChIKey is OZGGWWOXTWCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-2-29-24(30)21(16-27-25(29)28-20-11-7-4-8-12-20)19-13-14-23(22(26)15-19)31-17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3,(H,27,28).
What are the key properties of 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one?
2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one has a molecular weight of 415.47 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one is sourced from PubChem (CID 68836321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).