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

C24H22N6O4 — CID 53333002

IUPAC6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1ccc(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(=O)[nH]c4n3)CC2)cc1
InChIInChI=1S/C24H22N6O4/c1-15-2-4-16(5-3-15)28-8-10-29(11-9-28)23-25-13-18-21(26-23)27-24(32)30(22(18)31)17-6-7-19-20(12-17)34-14-33-19/h2-7,12-13H,8-11,14H2,1H3,(H,25,26,27,32)
InChIKeyWJOQSWWUVATFSQ-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.83
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333002) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333002
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1ccc(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(=O)[nH]c4n3)CC2)cc1
InChIInChI=1S/C24H22N6O4/c1-15-2-4-16(5-3-15)28-8-10-29(11-9-28)23-25-13-18-21(26-23)27-24(32)30(22(18)31)17-6-7-19-20(12-17)34-14-33-19/h2-7,12-13H,8-11,14H2,1H3,(H,25,26,27,32)
InChIKeyWJOQSWWUVATFSQ-UHFFFAOYSA-N
XLogP1.83
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333002) is 6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)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-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is Cc1ccc(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(=O)[nH]c4n3)CC2)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is WJOQSWWUVATFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-15-2-4-16(5-3-15)28-8-10-29(11-9-28)23-25-13-18-21(26-23)27-24(32)30(22(18)31)17-6-7-19-20(12-17)34-14-33-19/h2-7,12-13H,8-11,14H2,1H3,(H,25,26,27,32).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 458.48 g/mol, XLogP of 1.83, 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-(4-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).