7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione

C18H16Cl2N6O2 — CID 42476399

IUPAC7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H16Cl2N6O2/c1-9-6-10(2)26(23-9)17-21-15-14(16(27)22-18(28)24(15)3)25(17)8-11-4-5-12(19)7-13(11)20/h4-7H,8H2,1-3H3,(H,22,27,28)
InChIKeyZSLOKDMSOOYCOL-UHFFFAOYSA-N
MW419.27 g/mol
LogP2.58
Rot. Bonds3

About 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione

7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione (PubChem CID 42476399) has the molecular formula C18H16Cl2N6O2 and a molecular weight of 419.27 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
PubChem CID42476399
Molecular FormulaC18H16Cl2N6O2
Molecular Weight419.27 g/mol
Exact Mass418.07
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H16Cl2N6O2/c1-9-6-10(2)26(23-9)17-21-15-14(16(27)22-18(28)24(15)3)25(17)8-11-4-5-12(19)7-13(11)20/h4-7H,8H2,1-3H3,(H,22,27,28)
InChIKeyZSLOKDMSOOYCOL-UHFFFAOYSA-N
XLogP2.58
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione (CID 42476399) is 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is ZSLOKDMSOOYCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O2/c1-9-6-10(2)26(23-9)17-21-15-14(16(27)22-18(28)24(15)3)25(17)8-11-4-5-12(19)7-13(11)20/h4-7H,8H2,1-3H3,(H,22,27,28).
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 419.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 42476399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).