2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid

C18H21FN4O2 — CID 56768570

IUPAC2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCCc1cc(N2CCN(CC(=O)O)CC2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN4O2/c1-2-15-11-16(23-9-7-22(8-10-23)12-17(24)25)21-18(20-15)13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,24,25)
InChIKeyMVRUNGMLUDHVCW-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.05
Rot. Bonds5

About 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 56768570) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
PubChem CID56768570
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCCc1cc(N2CCN(CC(=O)O)CC2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN4O2/c1-2-15-11-16(23-9-7-22(8-10-23)12-17(24)25)21-18(20-15)13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,24,25)
InChIKeyMVRUNGMLUDHVCW-UHFFFAOYSA-N
XLogP2.05
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid (CID 56768570) is 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid is CCc1cc(N2CCN(CC(=O)O)CC2)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is MVRUNGMLUDHVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-2-15-11-16(23-9-7-22(8-10-23)12-17(24)25)21-18(20-15)13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,24,25).
What are the key properties of 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 344.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 56768570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).