6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid

C15H14ClFN4O2 — CID 59432089

IUPAC6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(N(C)C)c2F)nc1C(=O)O
InChIInChI=1S/C15H14ClFN4O2/c1-4-7-11(15(22)23)19-14(20-13(7)18)8-5-6-9(16)12(10(8)17)21(2)3/h4-6H,1H2,2-3H3,(H,22,23)(H2,18,19,20)
InChIKeyWMJOLPZCDDJUEX-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.93
Rot. Bonds4

About 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid

6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid (PubChem CID 59432089) has the molecular formula C15H14ClFN4O2 and a molecular weight of 336.75 g/mol. Its IUPAC name is 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid
PubChem CID59432089
Molecular FormulaC15H14ClFN4O2
Molecular Weight336.75 g/mol
Exact Mass336.08
IUPAC Name6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(N(C)C)c2F)nc1C(=O)O
InChIInChI=1S/C15H14ClFN4O2/c1-4-7-11(15(22)23)19-14(20-13(7)18)8-5-6-9(16)12(10(8)17)21(2)3/h4-6H,1H2,2-3H3,(H,22,23)(H2,18,19,20)
InChIKeyWMJOLPZCDDJUEX-UHFFFAOYSA-N
XLogP2.93
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.93
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-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid (CID 59432089) is 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid is C=Cc1c(N)nc(-c2ccc(Cl)c(N(C)C)c2F)nc1C(=O)O.
What is the InChIKey of 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid?
The InChIKey is WMJOLPZCDDJUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O2/c1-4-7-11(15(22)23)19-14(20-13(7)18)8-5-6-9(16)12(10(8)17)21(2)3/h4-6H,1H2,2-3H3,(H,22,23)(H2,18,19,20).
What are the key properties of 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid?
6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid has a molecular weight of 336.75 g/mol, XLogP of 2.93, 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-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 59432089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).