1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione

C24H32N4O4 — CID 66737819

IUPAC1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCN(C(Cc3ccccc3)C3=COCO3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C24H32N4O4/c1-19-16-28(24(30)25-23(19)29)10-6-5-9-26-11-13-27(14-12-26)21(22-17-31-18-32-22)15-20-7-3-2-4-8-20/h2-4,7-8,16-17,21H,5-6,9-15,18H2,1H3,(H,25,29,30)
InChIKeyRVYTWVIKVGDZGE-UHFFFAOYSA-N
MW440.54 g/mol
LogP1.70
Rot. Bonds9

About 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione

1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 66737819) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
PubChem CID66737819
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCN(C(Cc3ccccc3)C3=COCO3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C24H32N4O4/c1-19-16-28(24(30)25-23(19)29)10-6-5-9-26-11-13-27(14-12-26)21(22-17-31-18-32-22)15-20-7-3-2-4-8-20/h2-4,7-8,16-17,21H,5-6,9-15,18H2,1H3,(H,25,29,30)
InChIKeyRVYTWVIKVGDZGE-UHFFFAOYSA-N
XLogP1.70
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione (CID 66737819) is 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCN2CCN(C(Cc3ccccc3)C3=COCO3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RVYTWVIKVGDZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-19-16-28(24(30)25-23(19)29)10-6-5-9-26-11-13-27(14-12-26)21(22-17-31-18-32-22)15-20-7-3-2-4-8-20/h2-4,7-8,16-17,21H,5-6,9-15,18H2,1H3,(H,25,29,30).
What are the key properties of 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 440.54 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 66737819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).