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

C22H35N5O — CID 154853817

IUPAC4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
SMILESCc1ncnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1C
InChIInChI=1S/C22H35N5O/c1-18(2)26-14-12-25(13-15-26)9-5-6-16-28-21-7-10-27(11-8-21)22-19(3)20(4)23-17-24-22/h17-18,21H,7-16H2,1-4H3
InChIKeyHVUIWLOHAFLHDW-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.11
Rot. Bonds5

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

4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine (PubChem CID 154853817) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
PubChem CID154853817
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
SMILESCc1ncnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1C
InChIInChI=1S/C22H35N5O/c1-18(2)26-14-12-25(13-15-26)9-5-6-16-28-21-7-10-27(11-8-21)22-19(3)20(4)23-17-24-22/h17-18,21H,7-16H2,1-4H3
InChIKeyHVUIWLOHAFLHDW-UHFFFAOYSA-N
XLogP2.11
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.11
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-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 155976322
4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 154853739
2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
CID 154853728
2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile
CID 154575635
4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 146079500
4-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 155976485
4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine
CID 164632949
5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 154830489
4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole
CID 155976206
5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 154575604
4-[4-(2-methoxyphenoxy)piperidin-1-yl]-5,6-dimethylpyrimidine
CID 70708834
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-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The IUPAC name of 4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine (CID 154853817) is 4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The canonical SMILES for 4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine is Cc1ncnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1C.
What is the InChIKey of 4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The InChIKey is HVUIWLOHAFLHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-18(2)26-14-12-25(13-15-26)9-5-6-16-28-21-7-10-27(11-8-21)22-19(3)20(4)23-17-24-22/h17-18,21H,7-16H2,1-4H3.
What are the key properties of 4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine has a molecular weight of 385.56 g/mol, XLogP of 2.11, 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-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 154853817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).