2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one

C26H30N4O2 — CID 135893912

IUPAC2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(COC)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C26H30N4O2/c1-3-10-22-23(19-32-2)27-26(28-25(22)31)30-17-15-29(16-18-30)24(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h3-9,11-14,24H,1,10,15-19H2,2H3,(H,27,28,31)
InChIKeyWHLOHAXOKGFKRB-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.56
Rot. Bonds8

About 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one

2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 135893912) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID135893912
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(COC)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C26H30N4O2/c1-3-10-22-23(19-32-2)27-26(28-25(22)31)30-17-15-29(16-18-30)24(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h3-9,11-14,24H,1,10,15-19H2,2H3,(H,27,28,31)
InChIKeyWHLOHAXOKGFKRB-UHFFFAOYSA-N
XLogP3.56
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135644719
4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 135911490
5-ethyl-4-(methoxymethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135911496
2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135644686
4-(methoxymethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-(2-phenylethyl)-1H-pyrimidin-6-one
CID 135893937
4-[4-(methoxymethyl)-6-oxo-5-propyl-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 135911508
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
CID 135602360
5-ethyl-4-(methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135911493
3-(4-benzhydrylpiperazin-1-yl)-4H-1,2,4-triazin-5-one
CID 135763966
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one
CID 42739824
prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 28685563
5-benzyl-4-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135417579

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one (CID 135893912) is 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1c(COC)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is WHLOHAXOKGFKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-3-10-22-23(19-32-2)27-26(28-25(22)31)30-17-15-29(16-18-30)24(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h3-9,11-14,24H,1,10,15-19H2,2H3,(H,27,28,31).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one?
2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 430.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135893912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).