6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid

C14H12ClF2N3O3 — CID 59126920

IUPAC6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2ccc(Cl)c(C(C)F)c2F)nc1C(=O)O
InChIInChI=1S/C14H12ClF2N3O3/c1-5(16)8-7(15)4-3-6(9(8)17)13-19-10(14(21)22)11(23-2)12(18)20-13/h3-5H,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeySEIHNXANBBDZAZ-UHFFFAOYSA-N
MW343.72 g/mol
LogP3.26
Rot. Bonds4

About 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid

6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid (PubChem CID 59126920) has the molecular formula C14H12ClF2N3O3 and a molecular weight of 343.72 g/mol. Its IUPAC name is 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid
PubChem CID59126920
Molecular FormulaC14H12ClF2N3O3
Molecular Weight343.72 g/mol
Exact Mass343.05
IUPAC Name6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2ccc(Cl)c(C(C)F)c2F)nc1C(=O)O
InChIInChI=1S/C14H12ClF2N3O3/c1-5(16)8-7(15)4-3-6(9(8)17)13-19-10(14(21)22)11(23-2)12(18)20-13/h3-5H,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeySEIHNXANBBDZAZ-UHFFFAOYSA-N
XLogP3.26
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid (CID 59126920) is 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid is COc1c(N)nc(-c2ccc(Cl)c(C(C)F)c2F)nc1C(=O)O.
What is the InChIKey of 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid?
The InChIKey is SEIHNXANBBDZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O3/c1-5(16)8-7(15)4-3-6(9(8)17)13-19-10(14(21)22)11(23-2)12(18)20-13/h3-5H,1-2H3,(H,21,22)(H2,18,19,20).
What are the key properties of 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid?
6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid has a molecular weight of 343.72 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 59126920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).