1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione

C22H22N4O2 — CID 42853207

IUPAC1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C22H22N4O2/c1-4-25-21(27)19-20(26(22(25)28)18-8-6-5-7-16(18)3)23-14-24(19)13-17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3
InChIKeyHFQFAWJGXSDMEV-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.03
Rot. Bonds4

About 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione

1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 42853207) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID42853207
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C22H22N4O2/c1-4-25-21(27)19-20(26(22(25)28)18-8-6-5-7-16(18)3)23-14-24(19)13-17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3
InChIKeyHFQFAWJGXSDMEV-UHFFFAOYSA-N
XLogP3.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46158861
3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
CID 46061102
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 42863251
3-(2-methylphenyl)-1-(2-methylpropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862734
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 83289316
7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047727
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 46060955
1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862817

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 42853207) is 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2ccccc2C)c1=O.
What is the InChIKey of 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is HFQFAWJGXSDMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-4-25-21(27)19-20(26(22(25)28)18-8-6-5-7-16(18)3)23-14-24(19)13-17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 374.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 42853207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).