1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

C18H22N4O4 — CID 56878669

IUPAC1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2ncccn2)CCN1Cc1ccccc1OCCO
InChIInChI=1S/C18H22N4O4/c23-10-11-26-16-5-2-1-4-14(16)12-21-8-9-22(13-15(21)17(24)25)18-19-6-3-7-20-18/h1-7,15,23H,8-13H2,(H,24,25)
InChIKeyBGNJKMAEJVMPOK-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.62
Rot. Bonds7

About 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (PubChem CID 56878669) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
PubChem CID56878669
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2ncccn2)CCN1Cc1ccccc1OCCO
InChIInChI=1S/C18H22N4O4/c23-10-11-26-16-5-2-1-4-14(16)12-21-8-9-22(13-15(21)17(24)25)18-19-6-3-7-20-18/h1-7,15,23H,8-13H2,(H,24,25)
InChIKeyBGNJKMAEJVMPOK-UHFFFAOYSA-N
XLogP0.62
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95509884
(2S)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 98769766
(2S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 98771763
(2R)-1-[3-(2-methoxyphenyl)propanoyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95550232
1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 56863447
1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351656
2-[2-[[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]phenoxy]ethanol
CID 70776298
(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 70764719
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
2-[(2S)-4-(3-chloro-2-pyridinyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 95861594
(2R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95555168
4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82909459

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (CID 56878669) is 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is O=C(O)C1CN(c2ncccn2)CCN1Cc1ccccc1OCCO.
What is the InChIKey of 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The InChIKey is BGNJKMAEJVMPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-10-11-26-16-5-2-1-4-14(16)12-21-8-9-22(13-15(21)17(24)25)18-19-6-3-7-20-18/h1-7,15,23H,8-13H2,(H,24,25).
What are the key properties of 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 56878669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).