6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid

C14H9F2N3O3 — CID 90440351

IUPAC6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESC#Cc1ccc(-c2nc(N)c(OC)c(C(=O)O)n2)c(F)c1F
InChIInChI=1S/C14H9F2N3O3/c1-3-6-4-5-7(9(16)8(6)15)13-18-10(14(20)21)11(22-2)12(17)19-13/h1,4-5H,2H3,(H,20,21)(H2,17,18,19)
InChIKeyPUQRJRRBZSELKA-UHFFFAOYSA-N
MW305.24 g/mol
LogP1.69
Rot. Bonds3

About 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid

6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid (PubChem CID 90440351) has the molecular formula C14H9F2N3O3 and a molecular weight of 305.24 g/mol. Its IUPAC name is 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
PubChem CID90440351
Molecular FormulaC14H9F2N3O3
Molecular Weight305.24 g/mol
Exact Mass305.06
IUPAC Name6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESC#Cc1ccc(-c2nc(N)c(OC)c(C(=O)O)n2)c(F)c1F
InChIInChI=1S/C14H9F2N3O3/c1-3-6-4-5-7(9(16)8(6)15)13-18-10(14(20)21)11(22-2)12(17)19-13/h1,4-5H,2H3,(H,20,21)(H2,17,18,19)
InChIKeyPUQRJRRBZSELKA-UHFFFAOYSA-N
XLogP1.69
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 59126907
Ethyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylate
CID 59126911
Ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
CID 59126913
6-Amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 59126914
6-Amino-2-(4-chloro-2-fluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 59126915
6-Amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 59126918
6-Amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid
CID 59126920
Ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate
CID 59126924
6-Amino-2-(4-chloro-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 59126929
Ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate
CID 59126934
6-Amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 59126940
6-Amino-2-(2-fluoro-4-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 59126942

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid (CID 90440351) is 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid is C#Cc1ccc(-c2nc(N)c(OC)c(C(=O)O)n2)c(F)c1F.
What is the InChIKey of 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The InChIKey is PUQRJRRBZSELKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O3/c1-3-6-4-5-7(9(16)8(6)15)13-18-10(14(20)21)11(22-2)12(17)19-13/h1,4-5H,2H3,(H,20,21)(H2,17,18,19).
What are the key properties of 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid?
6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid has a molecular weight of 305.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 90440351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).