6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid

C6H6F3N3O3 — CID 70576764

IUPAC6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ccnc(=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H5N3O.C2HF3O2/c5-3-1-2-6-4(8)7-3;3-2(4,5)1(6)7/h1-2H,(H3,5,6,7,8);(H,6,7)
InChIKeyYFHQNFYKUMUYII-UHFFFAOYSA-N
MW225.13 g/mol
LogP-0.01
Rot. Bonds

About 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid

6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 70576764) has the molecular formula C6H6F3N3O3 and a molecular weight of 225.13 g/mol. Its IUPAC name is 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID70576764
Molecular FormulaC6H6F3N3O3
Molecular Weight225.13 g/mol
Exact Mass225.04
IUPAC Name6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ccnc(=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H5N3O.C2HF3O2/c5-3-1-2-6-4(8)7-3;3-2(4,5)1(6)7/h1-2H,(H3,5,6,7,8);(H,6,7)
InChIKeyYFHQNFYKUMUYII-UHFFFAOYSA-N
XLogP-0.01
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 69498359
6-amino-5-fluoro-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 70576287
2H-pyrimidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 135314210
(6-Amino-2-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate
CID 142698440
Cytosine acetate
CID 73554277

Frequently Asked Questions

What is the IUPAC name of 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid (CID 70576764) is 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid is Nc1ccnc(=O)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YFHQNFYKUMUYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O.C2HF3O2/c5-3-1-2-6-4(8)7-3;3-2(4,5)1(6)7/h1-2H,(H3,5,6,7,8);(H,6,7).
What are the key properties of 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid?
6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 225.13 g/mol, XLogP of -0.01, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70576764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).