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

C22H22N4O4 — CID 42853191

IUPAC1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(OC)c2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C22H22N4O4/c1-4-25-21(27)19-20(26(22(25)28)16-8-6-10-18(12-16)30-3)23-14-24(19)13-15-7-5-9-17(11-15)29-2/h5-12,14H,4,13H2,1-3H3
InChIKeyYXOMGIWKCRRFGZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.43
Rot. Bonds6

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

1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 42853191) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID42853191
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(OC)c2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C22H22N4O4/c1-4-25-21(27)19-20(26(22(25)28)16-8-6-10-18(12-16)30-3)23-14-24(19)13-15-7-5-9-17(11-15)29-2/h5-12,14H,4,13H2,1-3H3
InChIKeyYXOMGIWKCRRFGZ-UHFFFAOYSA-N
XLogP2.43
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047678
1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060766
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061586
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 42853009
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061214
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46047429

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione (CID 42853191) is 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2cccc(OC)c2)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is YXOMGIWKCRRFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-4-25-21(27)19-20(26(22(25)28)16-8-6-10-18(12-16)30-3)23-14-24(19)13-15-7-5-9-17(11-15)29-2/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 406.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 42853191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).