4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine

C21H28N4O — CID 110118049

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine
SMILESCC1(c2nccc(CN3CCN(Cc4ccccc4)CC3)n2)CCCO1
InChIInChI=1S/C21H28N4O/c1-21(9-5-15-26-21)20-22-10-8-19(23-20)17-25-13-11-24(12-14-25)16-18-6-3-2-4-7-18/h2-4,6-8,10H,5,9,11-17H2,1H3
InChIKeyQOULOZWSFBHPOI-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.82
Rot. Bonds5

About 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine

4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine (PubChem CID 110118049) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine
PubChem CID110118049
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine
SMILESCC1(c2nccc(CN3CCN(Cc4ccccc4)CC3)n2)CCCO1
InChIInChI=1S/C21H28N4O/c1-21(9-5-15-26-21)20-22-10-8-19(23-20)17-25-13-11-24(12-14-25)16-18-6-3-2-4-7-18/h2-4,6-8,10H,5,9,11-17H2,1H3
InChIKeyQOULOZWSFBHPOI-UHFFFAOYSA-N
XLogP2.82
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[[2-[(2R)-2-methyloxolan-2-yl]pyrimidin-4-yl]methyl]amino]ethanol
CID 125008931
4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine
CID 80680631
2-ethyl-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]pyrimidine
CID 91779694
8-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 56866442
1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane
CID 125008728
1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane
CID 125008727
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
N-methyl-2-(2-methyloxan-2-yl)pyrimidin-4-amine
CID 80681720
3-benzyl-6,6-dimethyl-1,3-oxazinane
CID 129106291
4-[4-(4-benzylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112886571
1-benzylazepane
CID 10954328

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine (CID 110118049) is 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine is CC1(c2nccc(CN3CCN(Cc4ccccc4)CC3)n2)CCCO1.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine?
The InChIKey is QOULOZWSFBHPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-21(9-5-15-26-21)20-22-10-8-19(23-20)17-25-13-11-24(12-14-25)16-18-6-3-2-4-7-18/h2-4,6-8,10H,5,9,11-17H2,1H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine?
4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine has a molecular weight of 352.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine is sourced from PubChem (CID 110118049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).