3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one

C19H25FN4O — CID 72950005

IUPAC3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(NCCN3CCCCC3)c(F)c2)c(C)n1
InChIInChI=1S/C19H25FN4O/c1-14-12-19(25)24(15(2)22-14)16-6-7-18(17(20)13-16)21-8-11-23-9-4-3-5-10-23/h6-7,12-13,21H,3-5,8-11H2,1-2H3
InChIKeyLKKBBBVOKUZEFD-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.89
Rot. Bonds5

About 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 72950005) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID72950005
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(NCCN3CCCCC3)c(F)c2)c(C)n1
InChIInChI=1S/C19H25FN4O/c1-14-12-19(25)24(15(2)22-14)16-6-7-18(17(20)13-16)21-8-11-23-9-4-3-5-10-23/h6-7,12-13,21H,3-5,8-11H2,1-2H3
InChIKeyLKKBBBVOKUZEFD-UHFFFAOYSA-N
XLogP2.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one (CID 72950005) is 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(NCCN3CCCCC3)c(F)c2)c(C)n1.
What is the InChIKey of 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is LKKBBBVOKUZEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-14-12-19(25)24(15(2)22-14)16-6-7-18(17(20)13-16)21-8-11-23-9-4-3-5-10-23/h6-7,12-13,21H,3-5,8-11H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 344.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 72950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).