6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate

C8H10ClN3O3 — CID 67084337

IUPAC6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate
SMILESNc1nc(C2CC2)nc(C(=O)O)c1Cl.O
InChIInChI=1S/C8H8ClN3O2.H2O/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10;/h3H,1-2H2,(H,13,14)(H2,10,11,12);1H2
InChIKeyWNJFNSQCJQKJMA-UHFFFAOYSA-N
MW231.64 g/mol
LogP0.46
Rot. Bonds2

About 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate

6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate (PubChem CID 67084337) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate.

Molecular Properties

Compound Name6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate
PubChem CID67084337
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Name6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate
SMILESNc1nc(C2CC2)nc(C(=O)O)c1Cl.O
InChIInChI=1S/C8H8ClN3O2.H2O/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10;/h3H,1-2H2,(H,13,14)(H2,10,11,12);1H2
InChIKeyWNJFNSQCJQKJMA-UHFFFAOYSA-N
XLogP0.46
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 50.46
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-cyclopropylpyrimidine-4-carboxylic acid;hydrate?
The IUPAC name of 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate (CID 67084337) is 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate.
What is the SMILES notation for 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate?
The canonical SMILES for 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate is Nc1nc(C2CC2)nc(C(=O)O)c1Cl.O.
What is the InChIKey of 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate?
The InChIKey is WNJFNSQCJQKJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2.H2O/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10;/h3H,1-2H2,(H,13,14)(H2,10,11,12);1H2.
What are the key properties of 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate?
6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid;hydrate has a molecular weight of 231.64 g/mol, XLogP of 0.46, 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-cyclopropylpyrimidine-4-carboxylic acid;hydrate is sourced from PubChem (CID 67084337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).