2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine

C21H23FN4 — CID 112894721

IUPAC2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESCCc1cccc(C)c1Nc1nccc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN4/c1-3-17-6-4-5-15(2)20(17)26-21-24-14-12-19(25-21)23-13-11-16-7-9-18(22)10-8-16/h4-10,12,14H,3,11,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyXFHWSCLHOKINBQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.88
Rot. Bonds7

About 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine

2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112894721) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112894721
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESCCc1cccc(C)c1Nc1nccc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN4/c1-3-17-6-4-5-15(2)20(17)26-21-24-14-12-19(25-21)23-13-11-16-7-9-18(22)10-8-16/h4-10,12,14H,3,11,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyXFHWSCLHOKINBQ-UHFFFAOYSA-N
XLogP4.88
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(2,6-dimethylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112893984
5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953814
2-N-(2-ethyl-6-methylphenyl)-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889764
2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894726
2-N-tert-butyl-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894693
5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953818
N-[4-[[4-[2-(4-fluorophenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112894757
4-N-[2-(4-fluorophenyl)ethyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883371
2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896703
4-N-(2-ethyl-6-methylphenyl)-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903019
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
2-N-[2-(4-fluorophenyl)ethyl]-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893666

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine (CID 112894721) is 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine is CCc1cccc(C)c1Nc1nccc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is XFHWSCLHOKINBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4/c1-3-17-6-4-5-15(2)20(17)26-21-24-14-12-19(25-21)23-13-11-16-7-9-18(22)10-8-16/h4-10,12,14H,3,11,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 350.44 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112894721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).