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

C24H21ClN6O4 — CID 53332993

IUPAC6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1ccc(Cl)cc1N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1
InChIInChI=1S/C24H21ClN6O4/c1-14-2-3-15(25)10-18(14)29-6-8-30(9-7-29)23-26-12-17-21(27-23)28-24(33)31(22(17)32)16-4-5-19-20(11-16)35-13-34-19/h2-5,10-12H,6-9,13H2,1H3,(H,26,27,28,33)
InChIKeyYITBURSTBVVHEK-UHFFFAOYSA-N
MW492.92 g/mol
LogP2.49
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53332993) has the molecular formula C24H21ClN6O4 and a molecular weight of 492.92 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53332993
Molecular FormulaC24H21ClN6O4
Molecular Weight492.92 g/mol
Exact Mass492.13
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1ccc(Cl)cc1N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1
InChIInChI=1S/C24H21ClN6O4/c1-14-2-3-15(25)10-18(14)29-6-8-30(9-7-29)23-26-12-17-21(27-23)28-24(33)31(22(17)32)16-4-5-19-20(11-16)35-13-34-19/h2-5,10-12H,6-9,13H2,1H3,(H,26,27,28,33)
InChIKeyYITBURSTBVVHEK-UHFFFAOYSA-N
XLogP2.49
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 52.49
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-(5-chloro-2-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-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53332993) is 6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-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-(5-chloro-2-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-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is Cc1ccc(Cl)cc1N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)CC1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is YITBURSTBVVHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O4/c1-14-2-3-15(25)10-18(14)29-6-8-30(9-7-29)23-26-12-17-21(27-23)28-24(33)31(22(17)32)16-4-5-19-20(11-16)35-13-34-19/h2-5,10-12H,6-9,13H2,1H3,(H,26,27,28,33).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 492.92 g/mol, XLogP of 2.49, 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-(5-chloro-2-methylphenyl)piperazin-1-yl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53332993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).