4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid

C16H18N4O3 — CID 175237939

IUPAC4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid
SMILESCN1CCN(c2ccccc2Oc2ncncc2C(=O)O)CC1
InChIInChI=1S/C16H18N4O3/c1-19-6-8-20(9-7-19)13-4-2-3-5-14(13)23-15-12(16(21)22)10-17-11-18-15/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyYNACEBFFGVNRIN-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.72
Rot. Bonds4

About 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid

4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid (PubChem CID 175237939) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid
PubChem CID175237939
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid
SMILESCN1CCN(c2ccccc2Oc2ncncc2C(=O)O)CC1
InChIInChI=1S/C16H18N4O3/c1-19-6-8-20(9-7-19)13-4-2-3-5-14(13)23-15-12(16(21)22)10-17-11-18-15/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyYNACEBFFGVNRIN-UHFFFAOYSA-N
XLogP1.72
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid
CID 72895135
1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanone
CID 83889456
1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 109134181
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
[5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109186297
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone
CID 109186471
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
1-methyl-4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazine
CID 58996743
methyl 4-(2-fluorophenoxy)pyrimidine-5-carboxylate
CID 114213821
4-(2-phenoxyphenyl)piperazine-1-carboxylic acid
CID 69365600
N-benzyl-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
CID 53165874

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid (CID 175237939) is 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid is CN1CCN(c2ccccc2Oc2ncncc2C(=O)O)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid?
The InChIKey is YNACEBFFGVNRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19-6-8-20(9-7-19)13-4-2-3-5-14(13)23-15-12(16(21)22)10-17-11-18-15/h2-5,10-11H,6-9H2,1H3,(H,21,22).
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid?
4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175237939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).