4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine

C21H24FN5 — CID 112891323

IUPAC4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2ccnc(NCc3ccccc3F)n2)cc1
InChIInChI=1S/C21H24FN5/c1-3-27(4-2)18-11-9-17(10-12-18)25-20-13-14-23-21(26-20)24-15-16-7-5-6-8-19(16)22/h5-14H,3-4,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyIFGQYZQVNWKTPE-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.82
Rot. Bonds8

About 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine

4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112891323) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112891323
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2ccnc(NCc3ccccc3F)n2)cc1
InChIInChI=1S/C21H24FN5/c1-3-27(4-2)18-11-9-17(10-12-18)25-20-13-14-23-21(26-20)24-15-16-7-5-6-8-19(16)22/h5-14H,3-4,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyIFGQYZQVNWKTPE-UHFFFAOYSA-N
XLogP4.82
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.82
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-[(2-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891132
2-N-(4-bromophenyl)-4-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891168
2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920616
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-N-[2-(2-fluorophenyl)ethyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891248
4-N-(3-chloro-4-fluorophenyl)-2-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891827
4-N-(2,4-dichlorophenyl)-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891344
2-[N-ethyl-4-[(2-fluorophenyl)methylamino]anilino]ethanol
CID 60685335
4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112891121
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904070
4-N-(4-ethylphenyl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892306
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112891199

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine (CID 112891323) is 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2ccnc(NCc3ccccc3F)n2)cc1.
What is the InChIKey of 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IFGQYZQVNWKTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-3-27(4-2)18-11-9-17(10-12-18)25-20-13-14-23-21(26-20)24-15-16-7-5-6-8-19(16)22/h5-14H,3-4,15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine?
4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 365.46 g/mol, XLogP of 4.82, 8 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-fluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112891323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).