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

C21H24Cl2N4O — CID 155512559

IUPAC5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCCOc2ccccc2)n1
InChIInChI=1S/C21H23ClN4O.ClH/c22-16-9-7-8-15(14-16)19-18(25-21(24)26-20(19)23)12-5-2-6-13-27-17-10-3-1-4-11-17;/h1,3-4,7-11,14H,2,5-6,12-13H2,(H4,23,24,25,26);1H
InChIKeySTBQYXFKQZWGQL-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.18
Rot. Bonds8

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

5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride (PubChem CID 155512559) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride
PubChem CID155512559
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCCOc2ccccc2)n1
InChIInChI=1S/C21H23ClN4O.ClH/c22-16-9-7-8-15(14-16)19-18(25-21(24)26-20(19)23)12-5-2-6-13-27-17-10-3-1-4-11-17;/h1,3-4,7-11,14H,2,5-6,12-13H2,(H4,23,24,25,26);1H
InChIKeySTBQYXFKQZWGQL-UHFFFAOYSA-N
XLogP5.18
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.18
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-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride (CID 155512559) is 5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCCOc2ccccc2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is STBQYXFKQZWGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O.ClH/c22-16-9-7-8-15(14-16)19-18(25-21(24)26-20(19)23)12-5-2-6-13-27-17-10-3-1-4-11-17;/h1,3-4,7-11,14H,2,5-6,12-13H2,(H4,23,24,25,26);1H.
What are the key properties of 5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride?
5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 419.36 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 155512559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).