3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C11H15N3O2 — CID 3043225

IUPAC3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2[nH]ccc2n(C)c1=O
InChIInChI=1S/C11H15N3O2/c1-3-4-7-14-10(15)9-8(5-6-12-9)13(2)11(14)16/h5-6,12H,3-4,7H2,1-2H3
InChIKeyVJIYSQDBLOUIID-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.83
Rot. Bonds3

About 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 3043225) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID3043225
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2[nH]ccc2n(C)c1=O
InChIInChI=1S/C11H15N3O2/c1-3-4-7-14-10(15)9-8(5-6-12-9)13(2)11(14)16/h5-6,12H,3-4,7H2,1-2H3
InChIKeyVJIYSQDBLOUIID-UHFFFAOYSA-N
XLogP0.83
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-Deazaguanine
CID 135461003
Verdiperstat
CID 11528958
9-Deazahypoxanthine
CID 135488881
1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 1,3-dimethyl-
CID 206249
N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-1H-pyrrole-2-carboxamide
CID 25105709
3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
CID 138105960
3-{2-[4-(2-Chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11280247
1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 7359729
1,3-Dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10376784
3,5-Dimethyl-3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 16739249
3,5-Dimethyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 24998410
1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 1,3,5-trimethyl-
CID 3043224

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 3043225) is 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCCn1c(=O)c2[nH]ccc2n(C)c1=O.
What is the InChIKey of 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VJIYSQDBLOUIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-3-4-7-14-10(15)9-8(5-6-12-9)13(2)11(14)16/h5-6,12H,3-4,7H2,1-2H3.
What are the key properties of 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 221.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3043225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).