5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride

C20H22Cl2N4O — CID 155557612

IUPAC5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2ccccc2)n1
InChIInChI=1S/C20H21ClN4O.ClH/c21-15-8-6-7-14(13-15)18-17(24-20(23)25-19(18)22)11-4-5-12-26-16-9-2-1-3-10-16;/h1-3,6-10,13H,4-5,11-12H2,(H4,22,23,24,25);1H
InChIKeyWQLQDJDDBITRRP-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.78
Rot. Bonds7

About 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride

5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride (PubChem CID 155557612) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride
PubChem CID155557612
Molecular FormulaC20H22Cl2N4O
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC Name5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2ccccc2)n1
InChIInChI=1S/C20H21ClN4O.ClH/c21-15-8-6-7-14(13-15)18-17(24-20(23)25-19(18)22)11-4-5-12-26-16-9-2-1-3-10-16;/h1-3,6-10,13H,4-5,11-12H2,(H4,22,23,24,25);1H
InChIKeyWQLQDJDDBITRRP-UHFFFAOYSA-N
XLogP4.78
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride (CID 155557612) is 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2ccccc2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is WQLQDJDDBITRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O.ClH/c21-15-8-6-7-14(13-15)18-17(24-20(23)25-19(18)22)11-4-5-12-26-16-9-2-1-3-10-16;/h1-3,6-10,13H,4-5,11-12H2,(H4,22,23,24,25);1H.
What are the key properties of 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride?
5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 405.33 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(4-phenoxybutyl)pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 155557612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).