1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one

C32H34N4O5 — CID 68522058

IUPAC1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one
SMILESCc1cc(N2CC=CN(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C32H34N4O5/c1-24-18-27(9-11-28(24)39-22-25-6-3-2-4-7-25)36-13-5-12-35(32(36)38)21-31(37)34-16-14-33(15-17-34)20-26-8-10-29-30(19-26)41-23-40-29/h2-12,18-19H,13-17,20-23H2,1H3
InChIKeyGNYKNSDPZQTKRR-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.40
Rot. Bonds8

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

1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one (PubChem CID 68522058) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one
PubChem CID68522058
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one
SMILESCc1cc(N2CC=CN(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C32H34N4O5/c1-24-18-27(9-11-28(24)39-22-25-6-3-2-4-7-25)36-13-5-12-35(32(36)38)21-31(37)34-16-14-33(15-17-34)20-26-8-10-29-30(19-26)41-23-40-29/h2-12,18-19H,13-17,20-23H2,1H3
InChIKeyGNYKNSDPZQTKRR-UHFFFAOYSA-N
XLogP4.40
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
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1-(1,3-benzodioxol-5-ylmethyl)-3-[3-methyl-4-[[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]phenyl]-4H-pyrimidin-2-one
CID 68525681
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide
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1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 2936175
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
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3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one?
The IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one (CID 68522058) is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one.
What is the SMILES notation for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one?
The canonical SMILES for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one is Cc1cc(N2CC=CN(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one?
The InChIKey is GNYKNSDPZQTKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-24-18-27(9-11-28(24)39-22-25-6-3-2-4-7-25)36-13-5-12-35(32(36)38)21-31(37)34-16-14-33(15-17-34)20-26-8-10-29-30(19-26)41-23-40-29/h2-12,18-19H,13-17,20-23H2,1H3.
What are the key properties of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one?
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one has a molecular weight of 554.65 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one is sourced from PubChem (CID 68522058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).