2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C25H36N4O — CID 54580961

IUPAC2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCN(CCCC)c1nc2c(c(-c3c(C)cc(C)cc3C)cn2C)c(=O)n1C
InChIInChI=1S/C25H36N4O/c1-8-10-12-29(13-11-9-2)25-26-23-22(24(30)28(25)7)20(16-27(23)6)21-18(4)14-17(3)15-19(21)5/h14-16H,8-13H2,1-7H3
InChIKeyVQGKPPASWGXVBK-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.27
Rot. Bonds8

About 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one

2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 54580961) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID54580961
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCN(CCCC)c1nc2c(c(-c3c(C)cc(C)cc3C)cn2C)c(=O)n1C
InChIInChI=1S/C25H36N4O/c1-8-10-12-29(13-11-9-2)25-26-23-22(24(30)28(25)7)20(16-27(23)6)21-18(4)14-17(3)15-19(21)5/h14-16H,8-13H2,1-7H3
InChIKeyVQGKPPASWGXVBK-UHFFFAOYSA-N
XLogP5.27
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 54580961) is 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is CCCCN(CCCC)c1nc2c(c(-c3c(C)cc(C)cc3C)cn2C)c(=O)n1C.
What is the InChIKey of 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is VQGKPPASWGXVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-8-10-12-29(13-11-9-2)25-26-23-22(24(30)28(25)7)20(16-27(23)6)21-18(4)14-17(3)15-19(21)5/h14-16H,8-13H2,1-7H3.
What are the key properties of 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 408.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 54580961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).