5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine

C10H10ClN5 — CID 54443676

IUPAC5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc(Cl)c(N)c2)c(N)n1
InChIInChI=1S/C10H10ClN5/c11-7-2-1-5(3-8(7)12)6-4-15-10(14)16-9(6)13/h1-4H,12H2,(H4,13,14,15,16)
InChIKeyWPXXYIVMWRDFPF-UHFFFAOYSA-N
MW235.68 g/mol
LogP1.54
Rot. Bonds1

About 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine

5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 54443676) has the molecular formula C10H10ClN5 and a molecular weight of 235.68 g/mol. Its IUPAC name is 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID54443676
Molecular FormulaC10H10ClN5
Molecular Weight235.68 g/mol
Exact Mass235.06
IUPAC Name5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc(Cl)c(N)c2)c(N)n1
InChIInChI=1S/C10H10ClN5/c11-7-2-1-5(3-8(7)12)6-4-15-10(14)16-9(6)13/h1-4H,12H2,(H4,13,14,15,16)
InChIKeyWPXXYIVMWRDFPF-UHFFFAOYSA-N
XLogP1.54
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.68
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine (CID 54443676) is 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine is Nc1ncc(-c2ccc(Cl)c(N)c2)c(N)n1.
What is the InChIKey of 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is WPXXYIVMWRDFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5/c11-7-2-1-5(3-8(7)12)6-4-15-10(14)16-9(6)13/h1-4H,12H2,(H4,13,14,15,16).
What are the key properties of 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine?
5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 235.68 g/mol, XLogP of 1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54443676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).