6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C21H18N8O4 — CID 53332996

IUPAC6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(N3CCN(c4ncccn4)CC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N8O4/c30-18-14-11-24-20(28-8-6-27(7-9-28)19-22-4-1-5-23-19)25-17(14)26-21(31)29(18)13-2-3-15-16(10-13)33-12-32-15/h1-5,10-11H,6-9,12H2,(H,24,25,26,31)
InChIKeyKQWGYJZLDYQPCP-UHFFFAOYSA-N
MW446.43 g/mol
LogP0.31
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53332996) has the molecular formula C21H18N8O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53332996
Molecular FormulaC21H18N8O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(N3CCN(c4ncccn4)CC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N8O4/c30-18-14-11-24-20(28-8-6-27(7-9-28)19-22-4-1-5-23-19)25-17(14)26-21(31)29(18)13-2-3-15-16(10-13)33-12-32-15/h1-5,10-11H,6-9,12H2,(H,24,25,26,31)
InChIKeyKQWGYJZLDYQPCP-UHFFFAOYSA-N
XLogP0.31
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53332996) is 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(N3CCN(c4ncccn4)CC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is KQWGYJZLDYQPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O4/c30-18-14-11-24-20(28-8-6-27(7-9-28)19-22-4-1-5-23-19)25-17(14)26-21(31)29(18)13-2-3-15-16(10-13)33-12-32-15/h1-5,10-11H,6-9,12H2,(H,24,25,26,31).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 446.43 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53332996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).