4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine

C21H23FN4O2 — CID 112894692

IUPAC4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNc2nccc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H23FN4O2/c1-27-18-6-8-19(9-7-18)28-15-14-25-21-24-13-11-20(26-21)23-12-10-16-2-4-17(22)5-3-16/h2-9,11,13H,10,12,14-15H2,1H3,(H2,23,24,25,26)
InChIKeyWIGSUWLZSURZNQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.77
Rot. Bonds10

About 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine

4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine (PubChem CID 112894692) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
PubChem CID112894692
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(OCCNc2nccc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H23FN4O2/c1-27-18-6-8-19(9-7-18)28-15-14-25-21-24-13-11-20(26-21)23-12-10-16-2-4-17(22)5-3-16/h2-9,11,13H,10,12,14-15H2,1H3,(H2,23,24,25,26)
InChIKeyWIGSUWLZSURZNQ-UHFFFAOYSA-N
XLogP3.77
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(4-methoxyphenoxy)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892411
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
CID 112885905
4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112882836
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893825
2-N-[2-(4-methoxyphenoxy)ethyl]-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112899521
4-N-[2-(4-methoxyphenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892289
4-N-[2-(4-fluorophenyl)ethyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883371
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
2-N-tert-butyl-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894693
4-N-[2-(4-fluorophenyl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874009
4-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895526

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine (CID 112894692) is 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine is COc1ccc(OCCNc2nccc(NCCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine?
The InChIKey is WIGSUWLZSURZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-27-18-6-8-19(9-7-18)28-15-14-25-21-24-13-11-20(26-21)23-12-10-16-2-4-17(22)5-3-16/h2-9,11,13H,10,12,14-15H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine?
4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine has a molecular weight of 382.44 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112894692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).