4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid

C17H19FN4O2 — CID 42670580

IUPAC4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESCCN1CCN(c2nc(-c3ccc(F)cc3)ncc2C(=O)O)CC1
InChIInChI=1S/C17H19FN4O2/c1-2-21-7-9-22(10-8-21)16-14(17(23)24)11-19-15(20-16)12-3-5-13(18)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,23,24)
InChIKeyZDTOIRDODUDWBS-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.12
Rot. Bonds4

About 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid

4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 42670580) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid
PubChem CID42670580
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESCCN1CCN(c2nc(-c3ccc(F)cc3)ncc2C(=O)O)CC1
InChIInChI=1S/C17H19FN4O2/c1-2-21-7-9-22(10-8-21)16-14(17(23)24)11-19-15(20-16)12-3-5-13(18)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,23,24)
InChIKeyZDTOIRDODUDWBS-UHFFFAOYSA-N
XLogP2.12
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid (CID 42670580) is 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid is CCN1CCN(c2nc(-c3ccc(F)cc3)ncc2C(=O)O)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is ZDTOIRDODUDWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-2-21-7-9-22(10-8-21)16-14(17(23)24)11-19-15(20-16)12-3-5-13(18)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,23,24).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid?
4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 42670580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).