1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

C11H13F3N4O2S — CID 166517092

IUPAC1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESNCC(OCCn1c(=S)[nH]c(=O)c2[nH]ccc21)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2S/c12-11(13,14)7(5-15)20-4-3-18-6-1-2-16-8(6)9(19)17-10(18)21/h1-2,7,16H,3-5,15H2,(H,17,19,21)
InChIKeyAIMJRYJTBDDKBQ-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.29
Rot. Bonds5

About 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 166517092) has the molecular formula C11H13F3N4O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID166517092
Molecular FormulaC11H13F3N4O2S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC Name1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESNCC(OCCn1c(=S)[nH]c(=O)c2[nH]ccc21)C(F)(F)F
InChIInChI=1S/C11H13F3N4O2S/c12-11(13,14)7(5-15)20-4-3-18-6-1-2-16-8(6)9(19)17-10(18)21/h1-2,7,16H,3-5,15H2,(H,17,19,21)
InChIKeyAIMJRYJTBDDKBQ-UHFFFAOYSA-N
XLogP1.29
TPSA88.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 166517092) is 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is NCC(OCCn1c(=S)[nH]c(=O)c2[nH]ccc21)C(F)(F)F.
What is the InChIKey of 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is AIMJRYJTBDDKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S/c12-11(13,14)7(5-15)20-4-3-18-6-1-2-16-8(6)9(19)17-10(18)21/h1-2,7,16H,3-5,15H2,(H,17,19,21).
What are the key properties of 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 322.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-1,1,1-trifluoropropan-2-yl)oxyethyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166517092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).