4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C16H21FN4 — CID 80736680

IUPAC4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21FN4/c1-5-18-15-19-10-13(17)14(21-15)20-12-8-6-11(7-9-12)16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyIJWXOHBKQOWCFO-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.09
Rot. Bonds4

About 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 80736680) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID80736680
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Name4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21FN4/c1-5-18-15-19-10-13(17)14(21-15)20-12-8-6-11(7-9-12)16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyIJWXOHBKQOWCFO-UHFFFAOYSA-N
XLogP4.09
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(4-chlorophenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80761361
2-N-ethyl-5-fluoro-4-N-(4-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 80768448
4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 107580670
5-chloro-2-N-ethyl-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 80760360
2-N-ethyl-5-fluoro-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80760195
2-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-fluoropyrimidine-2,4-diamine
CID 80840287
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 103466679
4-N-(4-ethylphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80761999
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-N-(2,3-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80762179
5-fluoro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761234
4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 104781958

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 80736680) is 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(Nc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is IJWXOHBKQOWCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4/c1-5-18-15-19-10-13(17)14(21-15)20-12-8-6-11(7-9-12)16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 288.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80736680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).