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

C25H24N6O4 — CID 53332983

IUPAC6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1ccc(C)c(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(=O)[nH]c4n3)CC2)c1
InChIInChI=1S/C25H24N6O4/c1-15-3-4-16(2)19(11-15)29-7-9-30(10-8-29)24-26-13-18-22(27-24)28-25(33)31(23(18)32)17-5-6-20-21(12-17)35-14-34-20/h3-6,11-13H,7-10,14H2,1-2H3,(H,26,27,28,33)
InChIKeyIEGCHMVBVOEYEY-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.14
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53332983) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53332983
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1ccc(C)c(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(=O)[nH]c4n3)CC2)c1
InChIInChI=1S/C25H24N6O4/c1-15-3-4-16(2)19(11-15)29-7-9-30(10-8-29)24-26-13-18-22(27-24)28-25(33)31(23(18)32)17-5-6-20-21(12-17)35-14-34-20/h3-6,11-13H,7-10,14H2,1-2H3,(H,26,27,28,33)
InChIKeyIEGCHMVBVOEYEY-UHFFFAOYSA-N
XLogP2.14
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.14
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-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53332983) is 6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-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-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is Cc1ccc(C)c(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(=O)[nH]c4n3)CC2)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is IEGCHMVBVOEYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-15-3-4-16(2)19(11-15)29-7-9-30(10-8-29)24-26-13-18-22(27-24)28-25(33)31(23(18)32)17-5-6-20-21(12-17)35-14-34-20/h3-6,11-13H,7-10,14H2,1-2H3,(H,26,27,28,33).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 472.51 g/mol, XLogP of 2.14, 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-(2,5-dimethylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53332983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).