[1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate

C12H9F3N6O3 — CID 142656894

IUPAC[1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate
SMILESCn1ccnc1N1C(=O)N(OC(=O)C(F)(F)F)Cc2cncnc21
InChIInChI=1S/C12H9F3N6O3/c1-19-3-2-17-10(19)21-8-7(4-16-6-18-8)5-20(11(21)23)24-9(22)12(13,14)15/h2-4,6H,5H2,1H3
InChIKeyXJWOHQDBTTXCCE-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.30
Rot. Bonds2

About [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate

[1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 142656894) has the molecular formula C12H9F3N6O3 and a molecular weight of 342.24 g/mol. Its IUPAC name is [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID142656894
Molecular FormulaC12H9F3N6O3
Molecular Weight342.24 g/mol
Exact Mass342.07
IUPAC Name[1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate
SMILESCn1ccnc1N1C(=O)N(OC(=O)C(F)(F)F)Cc2cncnc21
InChIInChI=1S/C12H9F3N6O3/c1-19-3-2-17-10(19)21-8-7(4-16-6-18-8)5-20(11(21)23)24-9(22)12(13,14)15/h2-4,6H,5H2,1H3
InChIKeyXJWOHQDBTTXCCE-UHFFFAOYSA-N
XLogP1.30
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-imidazol-1-yl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
CID 117825826
1-(1-Methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 157403866
1-(1-Methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 139967098

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate (CID 142656894) is [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate is Cn1ccnc1N1C(=O)N(OC(=O)C(F)(F)F)Cc2cncnc21.
What is the InChIKey of [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is XJWOHQDBTTXCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O3/c1-19-3-2-17-10(19)21-8-7(4-16-6-18-8)5-20(11(21)23)24-9(22)12(13,14)15/h2-4,6H,5H2,1H3.
What are the key properties of [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate?
[1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 342.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142656894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).