4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid

C6H4Cl3N3O2 — CID 165466688

IUPAC4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid
SMILESNc1nc(C(Cl)(Cl)Cl)ncc1C(=O)O
InChIInChI=1S/C6H4Cl3N3O2/c7-6(8,9)5-11-1-2(4(13)14)3(10)12-5/h1H,(H,13,14)(H2,10,11,12)
InChIKeyLHAHNVMSSDBLNE-UHFFFAOYSA-N
MW256.48 g/mol
LogP1.58
Rot. Bonds1

About 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid

4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid (PubChem CID 165466688) has the molecular formula C6H4Cl3N3O2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid
PubChem CID165466688
Molecular FormulaC6H4Cl3N3O2
Molecular Weight256.48 g/mol
Exact Mass254.94
IUPAC Name4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid
SMILESNc1nc(C(Cl)(Cl)Cl)ncc1C(=O)O
InChIInChI=1S/C6H4Cl3N3O2/c7-6(8,9)5-11-1-2(4(13)14)3(10)12-5/h1H,(H,13,14)(H2,10,11,12)
InChIKeyLHAHNVMSSDBLNE-UHFFFAOYSA-N
XLogP1.58
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid
CID 165467229
4-amino-2-chloropyrimidine-5-carboxylic acid
CID 46863895
4-amino-2-(tert-butylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116640822
4-amino-2-[(dimethylamino)methyl]pyrimidine-5-carboxylic acid
CID 116640960
4-amino-2-(cyclopropylamino)pyrimidine-5-carboxylic acid
CID 116640912
4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;N-methoxymethanamine
CID 172808365
4-amino-2-(1-phenylcyclopentyl)pyrimidine-5-carboxylic acid
CID 116640865
4-amino-2-(1-ethoxyethyl)pyrimidine-5-carboxylic acid
CID 116640823
4-amino-2-(1-methylpiperidin-4-yl)pyrimidine-5-carboxylic acid
CID 116864964
4-amino-2-(3-methylimidazol-4-yl)pyrimidine-5-carboxylic acid
CID 116640834
4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640812
2-amino-4-fluoropyrimidine-5-carboxylic acid
CID 90011731

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid (CID 165466688) is 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid is Nc1nc(C(Cl)(Cl)Cl)ncc1C(=O)O.
What is the InChIKey of 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is LHAHNVMSSDBLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3N3O2/c7-6(8,9)5-11-1-2(4(13)14)3(10)12-5/h1H,(H,13,14)(H2,10,11,12).
What are the key properties of 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid?
4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 256.48 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 165466688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).