1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C14H16F3N3O3 — CID 11427520

IUPAC1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)c2cc(C(=O)C(F)(F)F)[nH]c2n(C(C)C)c1=O
InChIInChI=1S/C14H16F3N3O3/c1-6(2)19-11-8(12(22)20(7(3)4)13(19)23)5-9(18-11)10(21)14(15,16)17/h5-7,18H,1-4H3
InChIKeyHYCRPRJEPFXAHN-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.40
Rot. Bonds3

About 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 11427520) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID11427520
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)c2cc(C(=O)C(F)(F)F)[nH]c2n(C(C)C)c1=O
InChIInChI=1S/C14H16F3N3O3/c1-6(2)19-11-8(12(22)20(7(3)4)13(19)23)5-9(18-11)10(21)14(15,16)17/h5-7,18H,1-4H3
InChIKeyHYCRPRJEPFXAHN-UHFFFAOYSA-N
XLogP2.40
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 11427520) is 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CC(C)n1c(=O)c2cc(C(=O)C(F)(F)F)[nH]c2n(C(C)C)c1=O.
What is the InChIKey of 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HYCRPRJEPFXAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-6(2)19-11-8(12(22)20(7(3)4)13(19)23)5-9(18-11)10(21)14(15,16)17/h5-7,18H,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 331.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11427520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).