4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

C9H9Cl2N3O2 — CID 86237739

IUPAC4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1c(Cl)nc(N2CCCC2)nc1Cl
InChIInChI=1S/C9H9Cl2N3O2/c10-6-5(8(15)16)7(11)13-9(12-6)14-3-1-2-4-14/h1-4H2,(H,15,16)
InChIKeyDEQGKLACTQPSNF-UHFFFAOYSA-N
MW262.10 g/mol
LogP2.08
Rot. Bonds2

About 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 86237739) has the molecular formula C9H9Cl2N3O2 and a molecular weight of 262.10 g/mol. Its IUPAC name is 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID86237739
Molecular FormulaC9H9Cl2N3O2
Molecular Weight262.10 g/mol
Exact Mass261.01
IUPAC Name4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1c(Cl)nc(N2CCCC2)nc1Cl
InChIInChI=1S/C9H9Cl2N3O2/c10-6-5(8(15)16)7(11)13-9(12-6)14-3-1-2-4-14/h1-4H2,(H,15,16)
InChIKeyDEQGKLACTQPSNF-UHFFFAOYSA-N
XLogP2.08
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (CID 86237739) is 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is O=C(O)c1c(Cl)nc(N2CCCC2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is DEQGKLACTQPSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O2/c10-6-5(8(15)16)7(11)13-9(12-6)14-3-1-2-4-14/h1-4H2,(H,15,16).
What are the key properties of 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 262.10 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 86237739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).