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

C19H20N6O4 — CID 53332999

IUPAC6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCN1CCCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1
InChIInChI=1S/C19H20N6O4/c1-23-5-2-6-24(8-7-23)18-20-10-13-16(21-18)22-19(27)25(17(13)26)12-3-4-14-15(9-12)29-11-28-14/h3-4,9-10H,2,5-8,11H2,1H3,(H,20,21,22,27)
InChIKeyFCDAVGLVGPTIRH-UHFFFAOYSA-N
MW396.41 g/mol
LogP0.34
Rot. Bonds2

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

6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53332999) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53332999
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCN1CCCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1
InChIInChI=1S/C19H20N6O4/c1-23-5-2-6-24(8-7-23)18-20-10-13-16(21-18)22-19(27)25(17(13)26)12-3-4-14-15(9-12)29-11-28-14/h3-4,9-10H,2,5-8,11H2,1H3,(H,20,21,22,27)
InChIKeyFCDAVGLVGPTIRH-UHFFFAOYSA-N
XLogP0.34
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 50.34
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-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53332999) is 6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-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-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CN1CCCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is FCDAVGLVGPTIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-23-5-2-6-24(8-7-23)18-20-10-13-16(21-18)22-19(27)25(17(13)26)12-3-4-14-15(9-12)29-11-28-14/h3-4,9-10H,2,5-8,11H2,1H3,(H,20,21,22,27).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 396.41 g/mol, XLogP of 0.34, 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-methyl-1,4-diazepan-1-yl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53332999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).