1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione

C20H26N4O2 — CID 42853159

IUPAC1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(CCC(C)C)c(=O)c3c2ncn3C(C)C)cc1
InChIInChI=1S/C20H26N4O2/c1-13(2)10-11-22-19(25)17-18(21-12-23(17)14(3)4)24(20(22)26)16-8-6-15(5)7-9-16/h6-9,12-14H,10-11H2,1-5H3
InChIKeyJZZWKYRIBWOSIL-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.28
Rot. Bonds5

About 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione

1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione (PubChem CID 42853159) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione
PubChem CID42853159
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(CCC(C)C)c(=O)c3c2ncn3C(C)C)cc1
InChIInChI=1S/C20H26N4O2/c1-13(2)10-11-22-19(25)17-18(21-12-23(17)14(3)4)24(20(22)26)16-8-6-15(5)7-9-16/h6-9,12-14H,10-11H2,1-5H3
InChIKeyJZZWKYRIBWOSIL-UHFFFAOYSA-N
XLogP3.28
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047505
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
CID 46047246
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
3-(4-chlorophenyl)-1-(3-methylbutyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46047294
1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
CID 46158911
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione
CID 46062133
3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 46047235
3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047446
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
CID 46047390
3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione
CID 92990695
7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 42862831
4-[[3-(4-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 83288299

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione (CID 42853159) is 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione is Cc1ccc(-n2c(=O)n(CCC(C)C)c(=O)c3c2ncn3C(C)C)cc1.
What is the InChIKey of 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione?
The InChIKey is JZZWKYRIBWOSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-13(2)10-11-22-19(25)17-18(21-12-23(17)14(3)4)24(20(22)26)16-8-6-15(5)7-9-16/h6-9,12-14H,10-11H2,1-5H3.
What are the key properties of 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione?
1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione has a molecular weight of 354.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(4-methylphenyl)-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 42853159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).