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

C11H5Cl2F2N3O2 — CID 67048731

IUPAC6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
SMILESNc1nc(-c2ccc(Cl)c(F)c2F)nc(C(=O)O)c1Cl
InChIInChI=1S/C11H5Cl2F2N3O2/c12-4-2-1-3(6(14)7(4)15)10-17-8(11(19)20)5(13)9(16)18-10/h1-2H,(H,19,20)(H2,16,17,18)
InChIKeyQOPBOCBWAXTGNN-UHFFFAOYSA-N
MW320.08 g/mol
LogP3.01
Rot. Bonds2

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

6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid (PubChem CID 67048731) has the molecular formula C11H5Cl2F2N3O2 and a molecular weight of 320.08 g/mol. Its IUPAC name is 6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
PubChem CID67048731
Molecular FormulaC11H5Cl2F2N3O2
Molecular Weight320.08 g/mol
Exact Mass318.97
IUPAC Name6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
SMILESNc1nc(-c2ccc(Cl)c(F)c2F)nc(C(=O)O)c1Cl
InChIInChI=1S/C11H5Cl2F2N3O2/c12-4-2-1-3(6(14)7(4)15)10-17-8(11(19)20)5(13)9(16)18-10/h1-2H,(H,19,20)(H2,16,17,18)
InChIKeyQOPBOCBWAXTGNN-UHFFFAOYSA-N
XLogP3.01
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 53.01
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-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid (CID 67048731) is 6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid is Nc1nc(-c2ccc(Cl)c(F)c2F)nc(C(=O)O)c1Cl.
What is the InChIKey of 6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is QOPBOCBWAXTGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F2N3O2/c12-4-2-1-3(6(14)7(4)15)10-17-8(11(19)20)5(13)9(16)18-10/h1-2H,(H,19,20)(H2,16,17,18).
What are the key properties of 6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid?
6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 320.08 g/mol, XLogP of 3.01, 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-2,3-difluorophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 67048731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).