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

C10H8F3N3O3 — CID 14268713

IUPAC1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2cc(C(=O)C(F)(F)F)[nH]c2n(C)c1=O
InChIInChI=1S/C10H8F3N3O3/c1-15-7-4(8(18)16(2)9(15)19)3-5(14-7)6(17)10(11,12)13/h3,14H,1-2H3
InChIKeyHBNUDJFPMKFQTM-UHFFFAOYSA-N
MW275.19 g/mol
LogP0.31
Rot. Bonds1

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

1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 14268713) has the molecular formula C10H8F3N3O3 and a molecular weight of 275.19 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID14268713
Molecular FormulaC10H8F3N3O3
Molecular Weight275.19 g/mol
Exact Mass275.05
IUPAC Name1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2cc(C(=O)C(F)(F)F)[nH]c2n(C)c1=O
InChIInChI=1S/C10H8F3N3O3/c1-15-7-4(8(18)16(2)9(15)19)3-5(14-7)6(17)10(11,12)13/h3,14H,1-2H3
InChIKeyHBNUDJFPMKFQTM-UHFFFAOYSA-N
XLogP0.31
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 14268713) is 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2cc(C(=O)C(F)(F)F)[nH]c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HBNUDJFPMKFQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O3/c1-15-7-4(8(18)16(2)9(15)19)3-5(14-7)6(17)10(11,12)13/h3,14H,1-2H3.
What are the key properties of 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 275.19 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 14268713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).