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

C22H25FN4 — CID 112894726

IUPAC2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2nccc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H25FN4/c1-22(2,3)17-6-10-19(11-7-17)26-21-25-15-13-20(27-21)24-14-12-16-4-8-18(23)9-5-16/h4-11,13,15H,12,14H2,1-3H3,(H2,24,25,26,27)
InChIKeySSPCERVITDAFLA-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.31
Rot. Bonds6

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

2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112894726) has the molecular formula C22H25FN4 and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112894726
Molecular FormulaC22H25FN4
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC Name2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2nccc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H25FN4/c1-22(2,3)17-6-10-19(11-7-17)26-21-25-15-13-20(27-21)24-14-12-16-4-8-18(23)9-5-16/h4-11,13,15H,12,14H2,1-3H3,(H2,24,25,26,27)
InChIKeySSPCERVITDAFLA-UHFFFAOYSA-N
XLogP5.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[4-[2-(4-fluorophenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112894757
2-N-tert-butyl-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894693
5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953821
2-N-(4-fluorophenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900364
4-N-[2-(4-fluorophenyl)ethyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883371
4-N-(3-phenylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899309
4-N-[2-(3-fluorophenyl)ethyl]-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 69185641
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
4-N-[(4-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891413
2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894721
2-N-[(4-fluorophenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891595
4-N-[2-(4-chlorophenyl)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112897068

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine (CID 112894726) is 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine is CC(C)(C)c1ccc(Nc2nccc(NCCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is SSPCERVITDAFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4/c1-22(2,3)17-6-10-19(11-7-17)26-21-25-15-13-20(27-21)24-14-12-16-4-8-18(23)9-5-16/h4-11,13,15H,12,14H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 364.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112894726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).