3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one

C14H18F3N3O — CID 110429811

IUPAC3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCn1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O
InChIInChI=1S/C14H18F3N3O/c1-3-4-5-6-7-20-12(21)10-8-9(2)18-11(10)19-13(20)14(15,16)17/h8,18H,3-7H2,1-2H3
InChIKeyYPMGKMUMMIAYRV-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.63
Rot. Bonds5

About 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429811) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429811
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCn1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O
InChIInChI=1S/C14H18F3N3O/c1-3-4-5-6-7-20-12(21)10-8-9(2)18-11(10)19-13(20)14(15,16)17/h8,18H,3-7H2,1-2H3
InChIKeyYPMGKMUMMIAYRV-UHFFFAOYSA-N
XLogP3.63
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429811) is 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCCCCCn1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O.
What is the InChIKey of 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YPMGKMUMMIAYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-3-4-5-6-7-20-12(21)10-8-9(2)18-11(10)19-13(20)14(15,16)17/h8,18H,3-7H2,1-2H3.
What are the key properties of 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 301.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).