1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea

C24H36N8O2 — CID 88921045

IUPAC1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea
SMILESCCCNC(=O)NN1C=CC(C2CCC(=NOC3CCN(c4ncc(C)cn4)CC3)CC2)=NC1
InChIInChI=1S/C24H36N8O2/c1-3-11-25-24(33)29-32-14-10-22(28-17-32)19-4-6-20(7-5-19)30-34-21-8-12-31(13-9-21)23-26-15-18(2)16-27-23/h10,14-16,19,21H,3-9,11-13,17H2,1-2H3,(H2,25,29,33)/b30-20-
InChIKeyPINMSHODRQJUSF-COEJQBHMSA-N
MW468.61 g/mol
LogP3.17
Rot. Bonds7

About 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea

1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea (PubChem CID 88921045) has the molecular formula C24H36N8O2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea
PubChem CID88921045
Molecular FormulaC24H36N8O2
Molecular Weight468.61 g/mol
Exact Mass468.30
IUPAC Name1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea
SMILESCCCNC(=O)NN1C=CC(C2CCC(=NOC3CCN(c4ncc(C)cn4)CC3)CC2)=NC1
InChIInChI=1S/C24H36N8O2/c1-3-11-25-24(33)29-32-14-10-22(28-17-32)19-4-6-20(7-5-19)30-34-21-8-12-31(13-9-21)23-26-15-18(2)16-27-23/h10,14-16,19,21H,3-9,11-13,17H2,1-2H3,(H2,25,29,33)/b30-20-
InChIKeyPINMSHODRQJUSF-COEJQBHMSA-N
XLogP3.17
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2,5-difluoro-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]benzamide
CID 88921057
3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline
CID 88921005
2-(4-methylpiperidin-1-yl)-N-propylpyrimidine-5-carboxamide
CID 109246476
4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2,3-difluorobenzamide
CID 88921019
N-decyl-2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline
CID 159594595
1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
CID 86655029
N-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 63206358
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
N-propyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3224206
N,1-dimethyl-N-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 172881038
ethane;5-methyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 145380217
methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 130310231

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea?
The IUPAC name of 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea (CID 88921045) is 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea.
What is the SMILES notation for 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea?
The canonical SMILES for 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea is CCCNC(=O)NN1C=CC(C2CCC(=NOC3CCN(c4ncc(C)cn4)CC3)CC2)=NC1.
What is the InChIKey of 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea?
The InChIKey is PINMSHODRQJUSF-COEJQBHMSA-N. The full InChI is InChI=1S/C24H36N8O2/c1-3-11-25-24(33)29-32-14-10-22(28-17-32)19-4-6-20(7-5-19)30-34-21-8-12-31(13-9-21)23-26-15-18(2)16-27-23/h10,14-16,19,21H,3-9,11-13,17H2,1-2H3,(H2,25,29,33)/b30-20-.
What are the key properties of 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea?
1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea has a molecular weight of 468.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea is sourced from PubChem (CID 88921045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).