3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid

C18H22N4O2 — CID 146141686

IUPAC3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC1CN(CCC(=O)O)CCN1c1ccnc(-c2ccccc2)n1
InChIInChI=1S/C18H22N4O2/c1-14-13-21(10-8-17(23)24)11-12-22(14)16-7-9-19-18(20-16)15-5-3-2-4-6-15/h2-7,9,14H,8,10-13H2,1H3,(H,23,24)
InChIKeyOMXYWOSFHHNCEY-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.13
Rot. Bonds5

About 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid

3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 146141686) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID146141686
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC1CN(CCC(=O)O)CCN1c1ccnc(-c2ccccc2)n1
InChIInChI=1S/C18H22N4O2/c1-14-13-21(10-8-17(23)24)11-12-22(14)16-7-9-19-18(20-16)15-5-3-2-4-6-15/h2-7,9,14H,8,10-13H2,1H3,(H,23,24)
InChIKeyOMXYWOSFHHNCEY-UHFFFAOYSA-N
XLogP2.13
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Gsk-J1
CID 56963315
2-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 750803
2-(4-Benzylpiperazin-1-yl)pyrimidine
CID 3716622
1-{4-[2,6-Dimethyl-4-(4-phenyl-[1,3,5]triazin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-ethanol
CID 10271780
3-Hydroxy-1-(2-phenylpyrimidin-4-yl)pyridin-4-one
CID 69932256
2-Phenylpyrimidine-5-carboxylic acid
CID 747389
4-[2,2-Dimethylpropyl-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10003594
1-{4-[2,6-Dimethyl-4-(4-methyl-6-phenyl-[1,3,5]triazin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-ethanol
CID 10949519
2-(1-Isobutyl-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol
CID 16188423
2-(1-Cyclopentyl-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol
CID 16189046
2-(1-Cyclohexyl-4-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol
CID 16190440
N-benzyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 46891016

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 146141686) is 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid is CC1CN(CCC(=O)O)CCN1c1ccnc(-c2ccccc2)n1.
What is the InChIKey of 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is OMXYWOSFHHNCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14-13-21(10-8-17(23)24)11-12-22(14)16-7-9-19-18(20-16)15-5-3-2-4-6-15/h2-7,9,14H,8,10-13H2,1H3,(H,23,24).
What are the key properties of 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid?
3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146141686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).