(2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate

C8H3F3N4O3 — CID 68579150

IUPAC(2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(On1c(=O)ncc2cncnc21)C(F)(F)F
InChIInChI=1S/C8H3F3N4O3/c9-8(10,11)6(16)18-15-5-4(1-12-3-14-5)2-13-7(15)17/h1-3H
InChIKeyGEPCVHJCNXWXHK-UHFFFAOYSA-N
MW260.13 g/mol
LogP-0.30
Rot. Bonds1

About (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate

(2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 68579150) has the molecular formula C8H3F3N4O3 and a molecular weight of 260.13 g/mol. Its IUPAC name is (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID68579150
Molecular FormulaC8H3F3N4O3
Molecular Weight260.13 g/mol
Exact Mass260.02
IUPAC Name(2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(On1c(=O)ncc2cncnc21)C(F)(F)F
InChIInChI=1S/C8H3F3N4O3/c9-8(10,11)6(16)18-15-5-4(1-12-3-14-5)2-13-7(15)17/h1-3H
InChIKeyGEPCVHJCNXWXHK-UHFFFAOYSA-N
XLogP-0.30
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate (CID 68579150) is (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate is O=C(On1c(=O)ncc2cncnc21)C(F)(F)F.
What is the InChIKey of (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is GEPCVHJCNXWXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N4O3/c9-8(10,11)6(16)18-15-5-4(1-12-3-14-5)2-13-7(15)17/h1-3H.
What are the key properties of (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate?
(2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 260.13 g/mol, XLogP of -0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxopyrimido[4,5-d]pyrimidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 68579150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).