6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride

C20H23ClN4O — CID 155544485

IUPAC6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2ccccc2)n1
InChIInChI=1S/C20H22N4O.ClH/c21-19-18(15-9-3-1-4-10-15)17(23-20(22)24-19)13-7-8-14-25-16-11-5-2-6-12-16;/h1-6,9-12H,7-8,13-14H2,(H4,21,22,23,24);1H
InChIKeyKDBBJEVITXNNHM-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.13
Rot. Bonds7

About 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride

6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 155544485) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
PubChem CID155544485
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2ccccc2)n1
InChIInChI=1S/C20H22N4O.ClH/c21-19-18(15-9-3-1-4-10-15)17(23-20(22)24-19)13-7-8-14-25-16-11-5-2-6-12-16;/h1-6,9-12H,7-8,13-14H2,(H4,21,22,23,24);1H
InChIKeyKDBBJEVITXNNHM-UHFFFAOYSA-N
XLogP4.13
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.13
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 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride (CID 155544485) is 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride is Cl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2ccccc2)n1.
What is the InChIKey of 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is KDBBJEVITXNNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O.ClH/c21-19-18(15-9-3-1-4-10-15)17(23-20(22)24-19)13-7-8-14-25-16-11-5-2-6-12-16;/h1-6,9-12H,7-8,13-14H2,(H4,21,22,23,24);1H.
What are the key properties of 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride?
6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenoxybutyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 155544485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).