1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid

C8H5F3N4O3 — CID 68579148

IUPAC1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1ncc2cncnc2[nH]1
InChIInChI=1S/C6H4N4O.C2HF3O2/c11-6-8-2-4-1-7-3-9-5(4)10-6;3-2(4,5)1(6)7/h1-3H,(H,7,8,9,10,11);(H,6,7)
InChIKeyKLAMDXDZDXDEEW-UHFFFAOYSA-N
MW262.15 g/mol
LogP0.35
Rot. Bonds

About 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid

1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68579148) has the molecular formula C8H5F3N4O3 and a molecular weight of 262.15 g/mol. Its IUPAC name is 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID68579148
Molecular FormulaC8H5F3N4O3
Molecular Weight262.15 g/mol
Exact Mass262.03
IUPAC Name1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1ncc2cncnc2[nH]1
InChIInChI=1S/C6H4N4O.C2HF3O2/c11-6-8-2-4-1-7-3-9-5(4)10-6;3-2(4,5)1(6)7/h1-3H,(H,7,8,9,10,11);(H,6,7)
InChIKeyKLAMDXDZDXDEEW-UHFFFAOYSA-N
XLogP0.35
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid (CID 68579148) is 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1ncc2cncnc2[nH]1.
What is the InChIKey of 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KLAMDXDZDXDEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O.C2HF3O2/c11-6-8-2-4-1-7-3-9-5(4)10-6;3-2(4,5)1(6)7/h1-3H,(H,7,8,9,10,11);(H,6,7).
What are the key properties of 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid?
1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 262.15 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68579148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).