1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

C16H23N5O3 — CID 113194095

IUPAC1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H23N5O3/c1-12-10-14(20-4-2-13(3-5-20)15(23)24)18-16(17-12)21-8-6-19(11-22)7-9-21/h10-11,13H,2-9H2,1H3,(H,23,24)
InChIKeyQVXLMUWNUKPZCQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.36
Rot. Bonds4

About 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194095) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194095
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H23N5O3/c1-12-10-14(20-4-2-13(3-5-20)15(23)24)18-16(17-12)21-8-6-19(11-22)7-9-21/h10-11,13H,2-9H2,1H3,(H,23,24)
InChIKeyQVXLMUWNUKPZCQ-UHFFFAOYSA-N
XLogP0.36
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
4-methyl-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112909232
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194079
1-[4-[6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914844
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclohexan-1-one
CID 122333101
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112922182
4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193
1-(4-methyl-6-propoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 115972892
4-(4-benzylpiperidin-1-yl)-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 112909489

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194095) is 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1cc(N2CCC(C(=O)O)CC2)nc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is QVXLMUWNUKPZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-12-10-14(20-4-2-13(3-5-20)15(23)24)18-16(17-12)21-8-6-19(11-22)7-9-21/h10-11,13H,2-9H2,1H3,(H,23,24).
What are the key properties of 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).