ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate

C22H29N5O2 — CID 143341240

IUPACethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(N/N=C/c2cccc(C)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C22H29N5O2/c1-3-29-22(28)11-10-19-24-20(15-21(25-19)27-12-5-4-6-13-27)26-23-16-18-9-7-8-17(2)14-18/h7-9,14-16H,3-6,10-13H2,1-2H3,(H,24,25,26)/b23-16+
InChIKeyDKCACTWQBFRRKH-XQNSMLJCSA-N
MW395.51 g/mol
LogP3.72
Rot. Bonds8

About ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate

ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate (PubChem CID 143341240) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate
PubChem CID143341240
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Nameethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(N/N=C/c2cccc(C)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C22H29N5O2/c1-3-29-22(28)11-10-19-24-20(15-21(25-19)27-12-5-4-6-13-27)26-23-16-18-9-7-8-17(2)14-18/h7-9,14-16H,3-6,10-13H2,1-2H3,(H,24,25,26)/b23-16+
InChIKeyDKCACTWQBFRRKH-XQNSMLJCSA-N
XLogP3.72
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 4679735
2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 11713445
N-[(E)-(3-methylphenyl)methylideneamino]-6-piperidin-1-yl-2-(2-pyridin-3-yloxyethoxy)pyrimidin-4-amine
CID 89163617
2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl morpholine-4-carboxylate
CID 58613205
6-(azetidin-1-yl)-N-[(3-methylphenyl)methylideneamino]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 66681684
3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-2-ylpropan-1-ol
CID 11293401
3-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 5340802
[2-methyl-1-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 11685457
[2-methyl-1-[4-[2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]propan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 66841104
1-[2-[[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methoxy]ethyl]pyridin-2-one
CID 172939169
2-[[6-[2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethyl cyclohexanecarboxylate
CID 66682133
2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate
CID 11662808

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate (CID 143341240) is ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate is CCOC(=O)CCc1nc(N/N=C/c2cccc(C)c2)cc(N2CCCCC2)n1.
What is the InChIKey of ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate?
The InChIKey is DKCACTWQBFRRKH-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-3-29-22(28)11-10-19-24-20(15-21(25-19)27-12-5-4-6-13-27)26-23-16-18-9-7-8-17(2)14-18/h7-9,14-16H,3-6,10-13H2,1-2H3,(H,24,25,26)/b23-16+.
What are the key properties of ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate?
ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate has a molecular weight of 395.51 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-piperidin-1-ylpyrimidin-2-yl]propanoate is sourced from PubChem (CID 143341240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).