4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid

C13H18N4O3 — CID 90101594

IUPAC4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESC/C(=N\O)c1cnc(C)nc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H18N4O3/c1-8(16-20)11-7-14-9(2)15-12(11)10-3-5-17(6-4-10)13(18)19/h7,10,20H,3-6H2,1-2H3,(H,18,19)/b16-8+
InChIKeyZFNZPWZVLINOOG-LZYBPNLTSA-N
MW278.31 g/mol
LogP1.84
Rot. Bonds2

About 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid

4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 90101594) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
PubChem CID90101594
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESC/C(=N\O)c1cnc(C)nc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H18N4O3/c1-8(16-20)11-7-14-9(2)15-12(11)10-3-5-17(6-4-10)13(18)19/h7,10,20H,3-6H2,1-2H3,(H,18,19)/b16-8+
InChIKeyZFNZPWZVLINOOG-LZYBPNLTSA-N
XLogP1.84
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium
CID 118378203
N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide
CID 140688936
4-(1-but-2-ynoylpiperidin-4-yl)-2-methyl-N-phenylpyrimidine-5-carboxamide
CID 146072727
(4-cyclopropyl-2-methylpyrimidin-5-yl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128969774
tert-butyl 4-[5-(ethylcarbamoyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391853
N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 154176354
ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378474
1-[1-(4-cyclopropyl-2-methylpyrimidine-5-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 139005587
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 154344622
4-(6-methyl-2-pyridinyl)piperidine-1-carboxylic acid
CID 134498935
1-(2,4-dimethylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836362

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid (CID 90101594) is 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid is C/C(=N\O)c1cnc(C)nc1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is ZFNZPWZVLINOOG-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(16-20)11-7-14-9(2)15-12(11)10-3-5-17(6-4-10)13(18)19/h7,10,20H,3-6H2,1-2H3,(H,18,19)/b16-8+.
What are the key properties of 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90101594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).