6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid

C13H8ClF2N3O2 — CID 59432085

IUPAC6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(F)c2F)nc1C(=O)O
InChIInChI=1S/C13H8ClF2N3O2/c1-2-5-10(13(20)21)18-12(19-11(5)17)6-3-4-7(14)9(16)8(6)15/h2-4H,1H2,(H,20,21)(H2,17,18,19)
InChIKeyMXJXBQNCRMWICR-UHFFFAOYSA-N
MW311.68 g/mol
LogP3.00
Rot. Bonds3

About 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid

6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid (PubChem CID 59432085) has the molecular formula C13H8ClF2N3O2 and a molecular weight of 311.68 g/mol. Its IUPAC name is 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid
PubChem CID59432085
Molecular FormulaC13H8ClF2N3O2
Molecular Weight311.68 g/mol
Exact Mass311.03
IUPAC Name6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(F)c2F)nc1C(=O)O
InChIInChI=1S/C13H8ClF2N3O2/c1-2-5-10(13(20)21)18-12(19-11(5)17)6-3-4-7(14)9(16)8(6)15/h2-4H,1H2,(H,20,21)(H2,17,18,19)
InChIKeyMXJXBQNCRMWICR-UHFFFAOYSA-N
XLogP3.00
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid (CID 59432085) is 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid is C=Cc1c(N)nc(-c2ccc(Cl)c(F)c2F)nc1C(=O)O.
What is the InChIKey of 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid?
The InChIKey is MXJXBQNCRMWICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2N3O2/c1-2-5-10(13(20)21)18-12(19-11(5)17)6-3-4-7(14)9(16)8(6)15/h2-4H,1H2,(H,20,21)(H2,17,18,19).
What are the key properties of 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid?
6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid has a molecular weight of 311.68 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 59432085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).