4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine

C17H25N5 — CID 133453675

IUPAC4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
SMILESC#CCCN1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C17H25N5/c1-2-3-7-20-10-12-22(13-11-20)17-14-16(18-15-19-17)21-8-5-4-6-9-21/h1,14-15H,3-13H2
InChIKeyYRINNMJOQWADNP-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.61
Rot. Bonds4

About 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine

4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine (PubChem CID 133453675) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
PubChem CID133453675
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
SMILESC#CCCN1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C17H25N5/c1-2-3-7-20-10-12-22(13-11-20)17-14-16(18-15-19-17)21-8-5-4-6-9-21/h1,14-15H,3-13H2
InChIKeyYRINNMJOQWADNP-UHFFFAOYSA-N
XLogP1.61
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 112856077
1-but-3-ynyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133453652
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
1-ethyl-4-[6-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,4-diazepane
CID 166231873
5-methyl-3-[[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 166600931
4-[4-[(1,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 166604678
methyl 2-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 133333932
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
4-[4-[2-(6-methyl-2-pyridinyl)ethyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 171334065
6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline
CID 86946151
4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112855694
1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine?
The IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine (CID 133453675) is 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine is C#CCCN1CCN(c2cc(N3CCCCC3)ncn2)CC1.
What is the InChIKey of 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine?
The InChIKey is YRINNMJOQWADNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-2-3-7-20-10-12-22(13-11-20)17-14-16(18-15-19-17)21-8-5-4-6-9-21/h1,14-15H,3-13H2.
What are the key properties of 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine?
4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine has a molecular weight of 299.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine is sourced from PubChem (CID 133453675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).