1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid

C12H11F3N6O3 — CID 157403866

IUPAC1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1N1C(=O)NCc2cncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N6O.C2HF3O2/c1-15-3-2-12-9(15)16-8-7(4-11-6-14-8)5-13-10(16)17;3-2(4,5)1(6)7/h2-4,6H,5H2,1H3,(H,13,17);(H,6,7)
InChIKeyBNMIYAGHQMSALK-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.20
Rot. Bonds1

About 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid

1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157403866) has the molecular formula C12H11F3N6O3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID157403866
Molecular FormulaC12H11F3N6O3
Molecular Weight344.25 g/mol
Exact Mass344.08
IUPAC Name1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1N1C(=O)NCc2cncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N6O.C2HF3O2/c1-15-3-2-12-9(15)16-8-7(4-11-6-14-8)5-13-10(16)17;3-2(4,5)1(6)7/h2-4,6H,5H2,1H3,(H,13,17);(H,6,7)
InChIKeyBNMIYAGHQMSALK-UHFFFAOYSA-N
XLogP1.20
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[1-(1-methylimidazol-2-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate
CID 142656894
N-(2-fluoropropyl)-4-imidazol-1-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154844904
N,N-dimethyl-3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155831175
3-[[Methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155842544
1-(1-Methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 139967098
2-imidazol-1-yl-6-methyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 95916009
N-methylimidazo[1,2-c]pyrimido[5,4-e]pyrimidine-6(5H)-carboxamide
CID 171986190

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid (CID 157403866) is 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid is Cn1ccnc1N1C(=O)NCc2cncnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BNMIYAGHQMSALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O.C2HF3O2/c1-15-3-2-12-9(15)16-8-7(4-11-6-14-8)5-13-10(16)17;3-2(4,5)1(6)7/h2-4,6H,5H2,1H3,(H,13,17);(H,6,7).
What are the key properties of 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid?
1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 344.25 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157403866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).