1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C12H17N3O2 — CID 58187459

IUPAC1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(C)c1=O)CC(C)=N2
InChIInChI=1S/C12H17N3O2/c1-4-5-6-15-10-9(7-8(2)13-10)11(16)14(3)12(15)17/h4-7H2,1-3H3
InChIKeyCPGNHZNEICLYGR-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.00
Rot. Bonds3

About 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58187459) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58187459
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(C)c1=O)CC(C)=N2
InChIInChI=1S/C12H17N3O2/c1-4-5-6-15-10-9(7-8(2)13-10)11(16)14(3)12(15)17/h4-7H2,1-3H3
InChIKeyCPGNHZNEICLYGR-UHFFFAOYSA-N
XLogP1.00
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58187459) is 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(C)c1=O)CC(C)=N2.
What is the InChIKey of 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CPGNHZNEICLYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-5-6-15-10-9(7-8(2)13-10)11(16)14(3)12(15)17/h4-7H2,1-3H3.
What are the key properties of 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 235.29 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58187459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).