8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H23N5O3 — CID 4034820

IUPAC8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H23N5O3/c1-25-19-18(20(28)26(2)22(25)29)27(14-16-10-7-11-17(12-16)30-3)21(24-19)23-13-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKeyFGXGZWNVGDQZRX-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.10
Rot. Bonds6

About 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4034820) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4034820
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H23N5O3/c1-25-19-18(20(28)26(2)22(25)29)27(14-16-10-7-11-17(12-16)30-3)21(24-19)23-13-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKeyFGXGZWNVGDQZRX-UHFFFAOYSA-N
XLogP2.10
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3743959
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 166527754
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione
CID 166527742
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
8-(1,3-benzodioxol-5-ylmethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1258873
1,3-dimethyl-8-(pyridin-2-ylmethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 3710751

Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 4034820) is 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cccc(Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is FGXGZWNVGDQZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-25-19-18(20(28)26(2)22(25)29)27(14-16-10-7-11-17(12-16)30-3)21(24-19)23-13-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3,(H,23,24).
What are the key properties of 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 405.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4034820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).