2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

C22H24N4O2 — CID 135456278

IUPAC2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-28-19-9-7-18(8-10-19)20-15-21(27)24-22(23-20)26-13-11-25(12-14-26)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3,(H,23,24,27)
InChIKeyOVKMKLALVCQIOU-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.77
Rot. Bonds5

About 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 135456278) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID135456278
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-28-19-9-7-18(8-10-19)20-15-21(27)24-22(23-20)26-13-11-25(12-14-26)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3,(H,23,24,27)
InChIKeyOVKMKLALVCQIOU-UHFFFAOYSA-N
XLogP2.77
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[5-[(4-Fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11950660
2-[2-[[5-[(4-Ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11951384
6-[(2-Aminoethyl)amino]-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
CID 25138121
US10023543, Example 2
CID 118483199
2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol
CID 135648979
1-(2-(1,5-Bis(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45268077
2-[2-[[1-Benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677466
2-[2-[[1-[(4-Methoxyphenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677467
2-[2-[[5-[(4-Methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677474
2-[2-[[1-[(4-Fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677475
2-[2-[[1-[(4-Iodophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677479
2-[2-[[5-[(4-Iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677480

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (CID 135456278) is 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is COc1ccc(-c2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is OVKMKLALVCQIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-19-9-7-18(8-10-19)20-15-21(27)24-22(23-20)26-13-11-25(12-14-26)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3,(H,23,24,27).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 376.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135456278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).