8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione

C12H18N6O3 — CID 950535

IUPAC8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(N3CCN(CCO)CC3)nc21
InChIInChI=1S/C12H18N6O3/c1-16-9-8(10(20)15-12(16)21)13-11(14-9)18-4-2-17(3-5-18)6-7-19/h19H,2-7H2,1H3,(H,13,14)(H,15,20,21)
InChIKeyURCSBFWIIIDCLW-UHFFFAOYSA-N
MW294.31 g/mol
LogP-1.94
Rot. Bonds3

About 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione

8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione (PubChem CID 950535) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione
PubChem CID950535
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(N3CCN(CCO)CC3)nc21
InChIInChI=1S/C12H18N6O3/c1-16-9-8(10(20)15-12(16)21)13-11(14-9)18-4-2-17(3-5-18)6-7-19/h19H,2-7H2,1H3,(H,13,14)(H,15,20,21)
InChIKeyURCSBFWIIIDCLW-UHFFFAOYSA-N
XLogP-1.94
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-8-morpholin-4-yl-7H-purine-2,6-dione
CID 840608
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
8-(4-methoxy-3,3-dimethylpiperidin-1-yl)-3-methyl-7H-purine-2,6-dione
CID 167947110
8-(3-but-2-ynylpiperazin-1-yl)-3-methyl-7H-purine-2,6-dione
CID 139980879
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135571633
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 986982
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione
CID 1497428

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione (CID 950535) is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(N3CCN(CCO)CC3)nc21.
What is the InChIKey of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is URCSBFWIIIDCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-16-9-8(10(20)15-12(16)21)13-11(14-9)18-4-2-17(3-5-18)6-7-19/h19H,2-7H2,1H3,(H,13,14)(H,15,20,21).
What are the key properties of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione?
8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 294.31 g/mol, XLogP of -1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 950535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).