6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione

C26H29N5O5 — CID 2534792

IUPAC6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H29N5O5/c1-28-25(33)23(24(27)31(26(28)34)15-18-5-3-2-4-6-18)20(32)16-30-11-9-29(10-12-30)14-19-7-8-21-22(13-19)36-17-35-21/h2-8,13H,9-12,14-17,27H2,1H3
InChIKeySZKYLZYJOMMTNR-UHFFFAOYSA-N
MW491.55 g/mol
LogP0.91
Rot. Bonds7

About 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione

6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione (PubChem CID 2534792) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
PubChem CID2534792
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H29N5O5/c1-28-25(33)23(24(27)31(26(28)34)15-18-5-3-2-4-6-18)20(32)16-30-11-9-29(10-12-30)14-19-7-8-21-22(13-19)36-17-35-21/h2-8,13H,9-12,14-17,27H2,1H3
InChIKeySZKYLZYJOMMTNR-UHFFFAOYSA-N
XLogP0.91
TPSA112.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione (CID 2534792) is 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione is Cn1c(=O)c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione?
The InChIKey is SZKYLZYJOMMTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-28-25(33)23(24(27)31(26(28)34)15-18-5-3-2-4-6-18)20(32)16-30-11-9-29(10-12-30)14-19-7-8-21-22(13-19)36-17-35-21/h2-8,13H,9-12,14-17,27H2,1H3.
What are the key properties of 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione?
6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione has a molecular weight of 491.55 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 2534792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).