4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine

C25H33N5O — CID 155976322

IUPAC4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
SMILESCc1ncnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C25H33N5O/c1-21-22(2)26-20-27-25(21)30-13-10-24(11-14-30)31-19-7-6-12-28-15-17-29(18-16-28)23-8-4-3-5-9-23/h3-5,8-9,20,24H,10-19H2,1-2H3
InChIKeyHAYIXEARSXRWBF-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.90
Rot. Bonds5

About 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine

4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine (PubChem CID 155976322) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
PubChem CID155976322
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
SMILESCc1ncnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C25H33N5O/c1-21-22(2)26-20-27-25(21)30-13-10-24(11-14-30)31-19-7-6-12-28-15-17-29(18-16-28)23-8-4-3-5-9-23/h3-5,8-9,20,24H,10-19H2,1-2H3
InChIKeyHAYIXEARSXRWBF-UHFFFAOYSA-N
XLogP2.90
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 154853817
3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 146074633
4-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 155976485
2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
CID 154853728
4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 146079500
4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole
CID 155976206
4,5-dimethyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine
CID 154829084
4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 154853739
4-[4-(2-methoxyphenoxy)piperidin-1-yl]-5,6-dimethylpyrimidine
CID 70708834
3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 155981598
5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 154575604
2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline
CID 154830028

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The IUPAC name of 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine (CID 155976322) is 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The canonical SMILES for 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine is Cc1ncnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)c1C.
What is the InChIKey of 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The InChIKey is HAYIXEARSXRWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-21-22(2)26-20-27-25(21)30-13-10-24(11-14-30)31-19-7-6-12-28-15-17-29(18-16-28)23-8-4-3-5-9-23/h3-5,8-9,20,24H,10-19H2,1-2H3.
What are the key properties of 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine has a molecular weight of 419.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 155976322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).