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

C23H26N6O4 — CID 53332972

IUPAC6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(N3CCC(N4CCCCC4)CC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N6O4/c30-21-17-13-24-22(28-10-6-15(7-11-28)27-8-2-1-3-9-27)25-20(17)26-23(31)29(21)16-4-5-18-19(12-16)33-14-32-18/h4-5,12-13,15H,1-3,6-11,14H2,(H,24,25,26,31)
InChIKeyPKIAFDGGOUXFSQ-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.65
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53332972) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53332972
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(N3CCC(N4CCCCC4)CC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N6O4/c30-21-17-13-24-22(28-10-6-15(7-11-28)27-8-2-1-3-9-27)25-20(17)26-23(31)29(21)16-4-5-18-19(12-16)33-14-32-18/h4-5,12-13,15H,1-3,6-11,14H2,(H,24,25,26,31)
InChIKeyPKIAFDGGOUXFSQ-UHFFFAOYSA-N
XLogP1.65
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53332972) is 6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(N3CCC(N4CCCCC4)CC3)ncc2c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is PKIAFDGGOUXFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c30-21-17-13-24-22(28-10-6-15(7-11-28)27-8-2-1-3-9-27)25-20(17)26-23(31)29(21)16-4-5-18-19(12-16)33-14-32-18/h4-5,12-13,15H,1-3,6-11,14H2,(H,24,25,26,31).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 450.50 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53332972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).