3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione

C12H18N4O2 — CID 59980723

IUPAC3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]cnc2n(CC(C)C)c1=O
InChIInChI=1S/C12H18N4O2/c1-4-5-15-11(17)9-10(14-7-13-9)16(12(15)18)6-8(2)3/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyZOKVFLXOEGYFPO-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.95
Rot. Bonds4

About 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione

3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione (PubChem CID 59980723) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
PubChem CID59980723
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]cnc2n(CC(C)C)c1=O
InChIInChI=1S/C12H18N4O2/c1-4-5-15-11(17)9-10(14-7-13-9)16(12(15)18)6-8(2)3/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyZOKVFLXOEGYFPO-UHFFFAOYSA-N
XLogP0.95
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methanamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 70150646
1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione
CID 15390822
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
CID 101399407
1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
CID 138319616
8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 90843454
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione
CID 141056104
1-(1H-inden-1-yl)-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 150686740
3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione
CID 139675431
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
3-(2-methylpropyl)-7H-purine-2,6-dithione
CID 11776453

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione (CID 59980723) is 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]cnc2n(CC(C)C)c1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione?
The InChIKey is ZOKVFLXOEGYFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-4-5-15-11(17)9-10(14-7-13-9)16(12(15)18)6-8(2)3/h7-8H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione?
3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione has a molecular weight of 250.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 59980723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).