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

C23H28FN5 — CID 112920915

IUPAC4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H28FN5/c1-4-29(5-2)21-12-10-20(11-13-21)27-22-16-17(3)26-23(28-22)25-15-14-18-6-8-19(24)9-7-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,25,26,27,28)
InChIKeyPDQQIIQZNFYGKH-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.17
Rot. Bonds9

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

4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112920915) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112920915
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H28FN5/c1-4-29(5-2)21-12-10-20(11-13-21)27-22-16-17(3)26-23(28-22)25-15-14-18-6-8-19(24)9-7-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,25,26,27,28)
InChIKeyPDQQIIQZNFYGKH-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

4-N-(4-chlorophenyl)-2-N-[2-(4-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922682
4-N-(2,5-dimethylphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920871
4-N-(3-chlorophenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920884
2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931751
4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920891
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920032
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112920864
6-methyl-4-N-phenyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920202
2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920616
4-N-(2,4-dimethylphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920870
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908502
1-N-(2,6-dimethylpyrimidin-4-yl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 22695662

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112920915) is 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is PDQQIIQZNFYGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-4-29(5-2)21-12-10-20(11-13-21)27-22-16-17(3)26-23(28-22)25-15-14-18-6-8-19(24)9-7-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-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 4-N-[4-(diethylamino)phenyl]-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112920915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).