1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione

C13H15N5O2 — CID 66576032

IUPAC1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione
SMILESCn1c(=O)c2ncn(CCn3cccc3)c2n(C)c1=O
InChIInChI=1S/C13H15N5O2/c1-15-11-10(12(19)16(2)13(15)20)14-9-18(11)8-7-17-5-3-4-6-17/h3-6,9H,7-8H2,1-2H3
InChIKeyGPLHPWFXVMZTNP-UHFFFAOYSA-N
MW273.30 g/mol
LogP-0.06
Rot. Bonds3

About 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione

1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione (PubChem CID 66576032) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione
PubChem CID66576032
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione
SMILESCn1c(=O)c2ncn(CCn3cccc3)c2n(C)c1=O
InChIInChI=1S/C13H15N5O2/c1-15-11-10(12(19)16(2)13(15)20)14-9-18(11)8-7-17-5-3-4-6-17/h3-6,9H,7-8H2,1-2H3
InChIKeyGPLHPWFXVMZTNP-UHFFFAOYSA-N
XLogP-0.06
TPSA66.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(1-Methyl-1H-pyrrol-2-yl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 15750273
1,3-dimethyl-8-(3-pyrrol-1-ylpropyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155520663
1,3-dimethyl-8-(2-pyrrol-1-ylethyl)-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155537001
1-Methyl-3-propyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 11747281
Acremolin C
CID 139591675
Imidazo(2,1-f)purine-2,4-dione, 1,2,3,4-tetrahydro-1,3-dimethyl-7-(2-(dimethylamino)ethyl)-8-isopropyl-, hydrochloride
CID 3057435
Acremolin B
CID 122372570
1,3-Dimethyl-pyrimido[2,1-f]purinedione
CID 14380925
7-But-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029619
3-Methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-yl-1-(2-pyrrol-1-ylethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029994
6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 126708950
6-[(3R)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 126708995

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione (CID 66576032) is 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione is Cn1c(=O)c2ncn(CCn3cccc3)c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione?
The InChIKey is GPLHPWFXVMZTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-15-11-10(12(19)16(2)13(15)20)14-9-18(11)8-7-17-5-3-4-6-17/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione?
1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione has a molecular weight of 273.30 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione is sourced from PubChem (CID 66576032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).