2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one

C27H32N4O3 — CID 135587536

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C27H32N4O3/c1-18(2)22-7-4-20(5-8-22)14-23-19(3)28-27(29-26(23)32)31-12-10-30(11-13-31)16-21-6-9-24-25(15-21)34-17-33-24/h4-9,15,18H,10-14,16-17H2,1-3H3,(H,28,29,32)
InChIKeyQLSCSZAGPLKLFJ-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135587536) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135587536
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C27H32N4O3/c1-18(2)22-7-4-20(5-8-22)14-23-19(3)28-27(29-26(23)32)31-12-10-30(11-13-31)16-21-6-9-24-25(15-21)34-17-33-24/h4-9,15,18H,10-14,16-17H2,1-3H3,(H,28,29,32)
InChIKeyQLSCSZAGPLKLFJ-UHFFFAOYSA-N
XLogP3.84
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515832
methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
CID 135762473
2-(4-benzylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135445386
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135762469
2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135644719
5-[(4-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135644716
2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135624606
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486620
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902790
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 100816951
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one (CID 135587536) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one is Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccc(C(C)C)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is QLSCSZAGPLKLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-18(2)22-7-4-20(5-8-22)14-23-19(3)28-27(29-26(23)32)31-12-10-30(11-13-31)16-21-6-9-24-25(15-21)34-17-33-24/h4-9,15,18H,10-14,16-17H2,1-3H3,(H,28,29,32).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 460.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135587536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).