2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid

C17H19FN4O3 — CID 164663616

IUPAC2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cc(=O)[nH]c(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C17H19FN4O3/c18-13-3-1-12(2-4-13)17-19-14(9-15(23)20-17)10-21-5-7-22(8-6-21)11-16(24)25/h1-4,9H,5-8,10-11H2,(H,24,25)(H,19,20,23)
InChIKeyUNHNBJSEBZRNTQ-UHFFFAOYSA-N
MW346.36 g/mol
LogP0.78
Rot. Bonds5

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

2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 164663616) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID164663616
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cc(=O)[nH]c(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C17H19FN4O3/c18-13-3-1-12(2-4-13)17-19-14(9-15(23)20-17)10-21-5-7-22(8-6-21)11-16(24)25/h1-4,9H,5-8,10-11H2,(H,24,25)(H,19,20,23)
InChIKeyUNHNBJSEBZRNTQ-UHFFFAOYSA-N
XLogP0.78
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768570
2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-butyl-1H-pyrimidin-6-one
CID 135966319
2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
CID 136921562
2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 135113599
2-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-4-(2-methoxyethyl)-1H-pyrimidin-6-one
CID 135884235
2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 135987102
4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
CID 177400812
2-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 154793646
2-(4-fluorophenyl)-4-methyl-1H-pyrimidin-6-one
CID 135629608
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768411
2-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]acetic acid
CID 82166158
2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid
CID 105399674

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid (CID 164663616) is 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2cc(=O)[nH]c(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is UNHNBJSEBZRNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c18-13-3-1-12(2-4-13)17-19-14(9-15(23)20-17)10-21-5-7-22(8-6-21)11-16(24)25/h1-4,9H,5-8,10-11H2,(H,24,25)(H,19,20,23).
What are the key properties of 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 346.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 164663616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).