3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione

C14H22N6O2 — CID 776247

IUPAC3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione
SMILESCCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H22N6O2/c1-4-5-20-10-11(18(3)14(22)16-12(10)21)15-13(20)19-8-6-17(2)7-9-19/h4-9H2,1-3H3,(H,16,21,22)
InChIKeyPRMOGLAGGQDDNK-UHFFFAOYSA-N
MW306.37 g/mol
LogP-0.41
Rot. Bonds3

About 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione

3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione (PubChem CID 776247) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione
PubChem CID776247
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione
SMILESCCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H22N6O2/c1-4-5-20-10-11(18(3)14(22)16-12(10)21)15-13(20)19-8-6-17(2)7-9-19/h4-9H2,1-3H3,(H,16,21,22)
InChIKeyPRMOGLAGGQDDNK-UHFFFAOYSA-N
XLogP-0.41
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione (CID 776247) is 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione is CCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione?
The InChIKey is PRMOGLAGGQDDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c1-4-5-20-10-11(18(3)14(22)16-12(10)21)15-13(20)19-8-6-17(2)7-9-19/h4-9H2,1-3H3,(H,16,21,22).
What are the key properties of 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione?
3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione has a molecular weight of 306.37 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperazin-1-yl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 776247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).