[3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone

C17H13FN4O — CID 150221620

IUPAC[3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone
SMILESNc1nc(N)c(F)c(-c2cccc(C(=O)c3ccccc3)c2)n1
InChIInChI=1S/C17H13FN4O/c18-13-14(21-17(20)22-16(13)19)11-7-4-8-12(9-11)15(23)10-5-2-1-3-6-10/h1-9H,(H4,19,20,21,22)
InChIKeyFTPKXVKBDDIJGR-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.68
Rot. Bonds3

About [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone

[3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone (PubChem CID 150221620) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone
PubChem CID150221620
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name[3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone
SMILESNc1nc(N)c(F)c(-c2cccc(C(=O)c3ccccc3)c2)n1
InChIInChI=1S/C17H13FN4O/c18-13-14(21-17(20)22-16(13)19)11-7-4-8-12(9-11)15(23)10-5-2-1-3-6-10/h1-9H,(H4,19,20,21,22)
InChIKeyFTPKXVKBDDIJGR-UHFFFAOYSA-N
XLogP2.68
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone?
The IUPAC name of [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone (CID 150221620) is [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone?
The canonical SMILES for [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone is Nc1nc(N)c(F)c(-c2cccc(C(=O)c3ccccc3)c2)n1.
What is the InChIKey of [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone?
The InChIKey is FTPKXVKBDDIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c18-13-14(21-17(20)22-16(13)19)11-7-4-8-12(9-11)15(23)10-5-2-1-3-6-10/h1-9H,(H4,19,20,21,22).
What are the key properties of [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone?
[3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone has a molecular weight of 308.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-diamino-5-fluoropyrimidin-4-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 150221620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).