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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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).