N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

C8H8F3N3O3 — CID 175748264

IUPACN-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cncnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7N3O.C2HF3O2/c1-7-6(10)5-2-8-4-9-3-5;3-2(4,5)1(6)7/h2-4H,1H3,(H,7,10);(H,6,7)
InChIKeyMHLSDOCDQYYKEJ-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.47
Rot. Bonds1

About N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175748264) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175748264
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC NameN-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cncnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7N3O.C2HF3O2/c1-7-6(10)5-2-8-4-9-3-5;3-2(4,5)1(6)7/h2-4H,1H3,(H,7,10);(H,6,7)
InChIKeyMHLSDOCDQYYKEJ-UHFFFAOYSA-N
XLogP0.47
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methylpyrimidine-5-carboxamide
CID 23534458
N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 168931519
N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 69129380
2-ethyl-2-(pyrimidine-5-carbonylamino)butanoic acid
CID 102921592
acetonitrile;pyrimidine-5-carboxylic acid
CID 174645465
(2R)-2-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921462
N-methylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 172678259
N-methylpyridine-3-carboxamide chloride
CID 20976730
N-(1-cyanoethyl)pyrimidine-5-carboxamide
CID 104626690
N'-ethylpyrimidine-5-carbohydrazide
CID 140545121
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690

Frequently Asked Questions

What is the IUPAC name of N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175748264) is N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cncnc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MHLSDOCDQYYKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O.C2HF3O2/c1-7-6(10)5-2-8-4-9-3-5;3-2(4,5)1(6)7/h2-4H,1H3,(H,7,10);(H,6,7).
What are the key properties of N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 251.16 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175748264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).