2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid

C17H19FN4O2 — CID 159934380

IUPAC2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)c(-c3ccccc3F)n2)C[C@@H](C)N1
InChIInChI=1S/C17H19FN4O2/c1-10-8-22(9-11(2)20-10)17-19-7-13(16(23)24)15(21-17)12-5-3-4-6-14(12)18/h3-7,10-11,20H,8-9H2,1-2H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyWPNBQQHIXXXQOK-GHMZBOCLSA-N
MW330.36 g/mol
LogP2.17
Rot. Bonds3

About 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid

2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 159934380) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid
PubChem CID159934380
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)c(-c3ccccc3F)n2)C[C@@H](C)N1
InChIInChI=1S/C17H19FN4O2/c1-10-8-22(9-11(2)20-10)17-19-7-13(16(23)24)15(21-17)12-5-3-4-6-14(12)18/h3-7,10-11,20H,8-9H2,1-2H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyWPNBQQHIXXXQOK-GHMZBOCLSA-N
XLogP2.17
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid (CID 159934380) is 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid is C[C@@H]1CN(c2ncc(C(=O)O)c(-c3ccccc3F)n2)C[C@@H](C)N1.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is WPNBQQHIXXXQOK-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-10-8-22(9-11(2)20-10)17-19-7-13(16(23)24)15(21-17)12-5-3-4-6-14(12)18/h3-7,10-11,20H,8-9H2,1-2H3,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid?
2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159934380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).