8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione

C15H17N5O3 — CID 1493345

IUPAC8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cccc(CNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C15H17N5O3/c1-19-12-11(13(21)20(2)15(19)22)17-14(18-12)16-8-9-5-4-6-10(7-9)23-3/h4-7H,8H2,1-3H3,(H2,16,17,18)
InChIKeyQEAFODNOVJGIJM-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.58
Rot. Bonds4

About 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione

8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 1493345) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID1493345
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cccc(CNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C15H17N5O3/c1-19-12-11(13(21)20(2)15(19)22)17-14(18-12)16-8-9-5-4-6-10(7-9)23-3/h4-7H,8H2,1-3H3,(H2,16,17,18)
InChIKeyQEAFODNOVJGIJM-UHFFFAOYSA-N
XLogP0.58
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329
1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
CID 1493334
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741360
1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione
CID 61003885
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 91947869
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136850355
8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 107323631
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3743959

Frequently Asked Questions

What is the IUPAC name of 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione (CID 1493345) is 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione is COc1cccc(CNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is QEAFODNOVJGIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-19-12-11(13(21)20(2)15(19)22)17-14(18-12)16-8-9-5-4-6-10(7-9)23-3/h4-7H,8H2,1-3H3,(H2,16,17,18).
What are the key properties of 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 315.33 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 1493345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).