2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid

C5H7ClN4O2 — CID 164852921

IUPAC2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid
SMILESNC1=NC(N)(C(=O)O)NC(Cl)=C1
InChIInChI=1S/C5H7ClN4O2/c6-2-1-3(7)10-5(8,9-2)4(11)12/h1,9H,8H2,(H2,7,10)(H,11,12)
InChIKeyUHFMNPCHEFJVPK-UHFFFAOYSA-N
MW190.59 g/mol
LogP-1.28
Rot. Bonds1

About 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid

2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid (PubChem CID 164852921) has the molecular formula C5H7ClN4O2 and a molecular weight of 190.59 g/mol. Its IUPAC name is 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid
PubChem CID164852921
Molecular FormulaC5H7ClN4O2
Molecular Weight190.59 g/mol
Exact Mass190.03
IUPAC Name2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid
SMILESNC1=NC(N)(C(=O)O)NC(Cl)=C1
InChIInChI=1S/C5H7ClN4O2/c6-2-1-3(7)10-5(8,9-2)4(11)12/h1,9H,8H2,(H2,7,10)(H,11,12)
InChIKeyUHFMNPCHEFJVPK-UHFFFAOYSA-N
XLogP-1.28
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.59
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid
CID 140591048

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid (CID 164852921) is 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid is NC1=NC(N)(C(=O)O)NC(Cl)=C1.
What is the InChIKey of 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid?
The InChIKey is UHFMNPCHEFJVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN4O2/c6-2-1-3(7)10-5(8,9-2)4(11)12/h1,9H,8H2,(H2,7,10)(H,11,12).
What are the key properties of 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid?
2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid has a molecular weight of 190.59 g/mol, XLogP of -1.28, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 164852921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).