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

C18H18N6O4 — CID 53332977

IUPAC6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCN1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1
InChIInChI=1S/C18H18N6O4/c1-22-4-6-23(7-5-22)17-19-9-12-15(20-17)21-18(26)24(16(12)25)11-2-3-13-14(8-11)28-10-27-13/h2-3,8-9H,4-7,10H2,1H3,(H,19,20,21,26)
InChIKeySPVXUEYFWVYOSO-UHFFFAOYSA-N
MW382.38 g/mol
LogP-0.05
Rot. Bonds2

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

6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53332977) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53332977
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCN1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1
InChIInChI=1S/C18H18N6O4/c1-22-4-6-23(7-5-22)17-19-9-12-15(20-17)21-18(26)24(16(12)25)11-2-3-13-14(8-11)28-10-27-13/h2-3,8-9H,4-7,10H2,1H3,(H,19,20,21,26)
InChIKeySPVXUEYFWVYOSO-UHFFFAOYSA-N
XLogP-0.05
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 5-0.05
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-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53332977) is 6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-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-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CN1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is SPVXUEYFWVYOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-22-4-6-23(7-5-22)17-19-9-12-15(20-17)21-18(26)24(16(12)25)11-2-3-13-14(8-11)28-10-27-13/h2-3,8-9H,4-7,10H2,1H3,(H,19,20,21,26).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 382.38 g/mol, XLogP of -0.05, 2 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-methylpiperazin-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53332977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).