4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid

C11H8Cl2N4O2S — CID 170873702

IUPAC4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(-c2cc(Cl)nc(Cl)c2)nc(N)c1C(=O)O
InChIInChI=1S/C11H8Cl2N4O2S/c1-20-10-7(11(18)19)8(14)16-9(17-10)4-2-5(12)15-6(13)3-4/h2-3H,1H3,(H,18,19)(H2,14,16,17)
InChIKeyFDWRPXSKQFBTLT-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.85
Rot. Bonds3

About 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid

4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 170873702) has the molecular formula C11H8Cl2N4O2S and a molecular weight of 331.18 g/mol. Its IUPAC name is 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID170873702
Molecular FormulaC11H8Cl2N4O2S
Molecular Weight331.18 g/mol
Exact Mass329.97
IUPAC Name4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(-c2cc(Cl)nc(Cl)c2)nc(N)c1C(=O)O
InChIInChI=1S/C11H8Cl2N4O2S/c1-20-10-7(11(18)19)8(14)16-9(17-10)4-2-5(12)15-6(13)3-4/h2-3H,1H3,(H,18,19)(H2,14,16,17)
InChIKeyFDWRPXSKQFBTLT-UHFFFAOYSA-N
XLogP2.85
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid (CID 170873702) is 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(-c2cc(Cl)nc(Cl)c2)nc(N)c1C(=O)O.
What is the InChIKey of 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is FDWRPXSKQFBTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O2S/c1-20-10-7(11(18)19)8(14)16-9(17-10)4-2-5(12)15-6(13)3-4/h2-3H,1H3,(H,18,19)(H2,14,16,17).
What are the key properties of 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid?
4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 331.18 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-dichloro-4-pyridinyl)-6-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 170873702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).