2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C23H28FN5 — CID 112920616

IUPAC2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(NCCc3ccccc3F)n2)cc1
InChIInChI=1S/C23H28FN5/c1-4-29(5-2)20-12-10-19(11-13-20)27-23-26-17(3)16-22(28-23)25-15-14-18-8-6-7-9-21(18)24/h6-13,16H,4-5,14-15H2,1-3H3,(H2,25,26,27,28)
InChIKeyKWHBKIDUHQJEDM-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.17
Rot. Bonds9

About 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine

2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112920616) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112920616
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(NCCc3ccccc3F)n2)cc1
InChIInChI=1S/C23H28FN5/c1-4-29(5-2)20-12-10-19(11-13-20)27-23-26-17(3)16-22(28-23)25-15-14-18-8-6-7-9-21(18)24/h6-13,16H,4-5,14-15H2,1-3H3,(H2,25,26,27,28)
InChIKeyKWHBKIDUHQJEDM-UHFFFAOYSA-N
XLogP5.17
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112920611
2-N-[4-(diethylamino)phenyl]-4-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112912898
4-N-(4-chlorophenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920686
2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931751
4-N-[(2-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112917280
4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920915
4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908693
2-N-(4-chlorophenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920981
2-N-[4-(diethylamino)phenyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919519
3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953468
2-N-[2-(2-fluorophenyl)ethyl]-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908501
4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891323

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112920616) is 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2nc(C)cc(NCCc3ccccc3F)n2)cc1.
What is the InChIKey of 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is KWHBKIDUHQJEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-4-29(5-2)20-12-10-19(11-13-20)27-23-26-17(3)16-22(28-23)25-15-14-18-8-6-7-9-21(18)24/h6-13,16H,4-5,14-15H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 393.51 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112920616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).