4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine

C15H17ClN4 — CID 118559559

IUPAC4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
SMILESC=CCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1
InChIInChI=1S/C15H17ClN4/c1-3-4-8-18-14-9-13(19-15(17)20-14)11-6-5-7-12(16)10(11)2/h3,5-7,9H,1,4,8H2,2H3,(H3,17,18,19,20)
InChIKeyGELFNYVVXFPDJD-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.68
Rot. Bonds5

About 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine

4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 118559559) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
PubChem CID118559559
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
SMILESC=CCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1
InChIInChI=1S/C15H17ClN4/c1-3-4-8-18-14-9-13(19-15(17)20-14)11-6-5-7-12(16)10(11)2/h3,5-7,9H,1,4,8H2,2H3,(H3,17,18,19,20)
InChIKeyGELFNYVVXFPDJD-UHFFFAOYSA-N
XLogP3.68
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine (CID 118559559) is 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine is C=CCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.
What is the InChIKey of 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GELFNYVVXFPDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-3-4-8-18-14-9-13(19-15(17)20-14)11-6-5-7-12(16)10(11)2/h3,5-7,9H,1,4,8H2,2H3,(H3,17,18,19,20).
What are the key properties of 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine?
4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 288.78 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118559559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).