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

C22H21FN4O2 — CID 42670582

IUPAC4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)cc2)nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21FN4O2/c23-18-8-6-17(7-9-18)20-24-14-19(22(28)29)21(25-20)27-12-10-26(11-13-27)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,28,29)
InChIKeyGQYQZUPBVADCBH-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.30
Rot. Bonds5

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

4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 42670582) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid
PubChem CID42670582
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)cc2)nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21FN4O2/c23-18-8-6-17(7-9-18)20-24-14-19(22(28)29)21(25-20)27-12-10-26(11-13-27)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,28,29)
InChIKeyGQYQZUPBVADCBH-UHFFFAOYSA-N
XLogP3.30
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid (CID 42670582) is 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(F)cc2)nc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is GQYQZUPBVADCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-18-8-6-17(7-9-18)20-24-14-19(22(28)29)21(25-20)27-12-10-26(11-13-27)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,28,29).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid?
4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 42670582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).