6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid

C12H8Cl2FN3O2 — CID 66954305

IUPAC6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1F
InChIInChI=1S/C12H8Cl2FN3O2/c1-4-6(13)3-2-5(8(4)15)11-17-9(12(19)20)7(14)10(16)18-11/h2-3H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyZMBWXDASWZIOJH-UHFFFAOYSA-N
MW316.12 g/mol
LogP3.18
Rot. Bonds2

About 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid

6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 66954305) has the molecular formula C12H8Cl2FN3O2 and a molecular weight of 316.12 g/mol. Its IUPAC name is 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid
PubChem CID66954305
Molecular FormulaC12H8Cl2FN3O2
Molecular Weight316.12 g/mol
Exact Mass315.00
IUPAC Name6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1F
InChIInChI=1S/C12H8Cl2FN3O2/c1-4-6(13)3-2-5(8(4)15)11-17-9(12(19)20)7(14)10(16)18-11/h2-3H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyZMBWXDASWZIOJH-UHFFFAOYSA-N
XLogP3.18
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid (CID 66954305) is 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid is Cc1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1F.
What is the InChIKey of 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is ZMBWXDASWZIOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN3O2/c1-4-6(13)3-2-5(8(4)15)11-17-9(12(19)20)7(14)10(16)18-11/h2-3H,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid?
6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 316.12 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 66954305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).