2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

C11H13F3N4O3 — CID 135547096

IUPAC2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2c(cc(C(F)(F)F)n2CCOCCO)c(=O)[nH]1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)7-5-6-8(16-10(15)17-9(6)20)18(7)1-3-21-4-2-19/h5,19H,1-4H2,(H3,15,16,17,20)
InChIKeyWPIKMZXDRHARGA-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.33
Rot. Bonds5

About 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135547096) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135547096
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2c(cc(C(F)(F)F)n2CCOCCO)c(=O)[nH]1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)7-5-6-8(16-10(15)17-9(6)20)18(7)1-3-21-4-2-19/h5,19H,1-4H2,(H3,15,16,17,20)
InChIKeyWPIKMZXDRHARGA-UHFFFAOYSA-N
XLogP0.33
TPSA106.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135547096) is 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2c(cc(C(F)(F)F)n2CCOCCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WPIKMZXDRHARGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c12-11(13,14)7-5-6-8(16-10(15)17-9(6)20)18(7)1-3-21-4-2-19/h5,19H,1-4H2,(H3,15,16,17,20).
What are the key properties of 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 306.24 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(2-hydroxyethoxy)ethyl]-6-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135547096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).