5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C18H21N3O2 — CID 3041229

IUPAC5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCc1c(C)[nH]c2c1c(=O)n(C)c(=O)n2-c1ccccc1
InChIInChI=1S/C18H21N3O2/c1-4-5-11-14-12(2)19-16-15(14)17(22)20(3)18(23)21(16)13-9-7-6-8-10-13/h6-10,19H,4-5,11H2,1-3H3
InChIKeySAFXMDZMRRWQJA-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.67
Rot. Bonds4

About 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 3041229) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID3041229
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCc1c(C)[nH]c2c1c(=O)n(C)c(=O)n2-c1ccccc1
InChIInChI=1S/C18H21N3O2/c1-4-5-11-14-12(2)19-16-15(14)17(22)20(3)18(23)21(16)13-9-7-6-8-10-13/h6-10,19H,4-5,11H2,1-3H3
InChIKeySAFXMDZMRRWQJA-UHFFFAOYSA-N
XLogP2.67
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 3041229) is 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCc1c(C)[nH]c2c1c(=O)n(C)c(=O)n2-c1ccccc1.
What is the InChIKey of 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SAFXMDZMRRWQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-4-5-11-14-12(2)19-16-15(14)17(22)20(3)18(23)21(16)13-9-7-6-8-10-13/h6-10,19H,4-5,11H2,1-3H3.
What are the key properties of 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 311.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3041229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).