4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine

C19H20FN5 — CID 22539666

IUPAC4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine
SMILESCN(Cc1ccccc1)c1ncnc(NCc2ccc(F)cc2)c1N
InChIInChI=1S/C19H20FN5/c1-25(12-15-5-3-2-4-6-15)19-17(21)18(23-13-24-19)22-11-14-7-9-16(20)10-8-14/h2-10,13H,11-12,21H2,1H3,(H,22,23,24)
InChIKeyZWKCGCAKKMTMLD-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.45
Rot. Bonds6

About 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine

4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine (PubChem CID 22539666) has the molecular formula C19H20FN5 and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine
PubChem CID22539666
Molecular FormulaC19H20FN5
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine
SMILESCN(Cc1ccccc1)c1ncnc(NCc2ccc(F)cc2)c1N
InChIInChI=1S/C19H20FN5/c1-25(12-15-5-3-2-4-6-15)19-17(21)18(23-13-24-19)22-11-14-7-9-16(20)10-8-14/h2-10,13H,11-12,21H2,1H3,(H,22,23,24)
InChIKeyZWKCGCAKKMTMLD-UHFFFAOYSA-N
XLogP3.45
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine (CID 22539666) is 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine is CN(Cc1ccccc1)c1ncnc(NCc2ccc(F)cc2)c1N.
What is the InChIKey of 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine?
The InChIKey is ZWKCGCAKKMTMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5/c1-25(12-15-5-3-2-4-6-15)19-17(21)18(23-13-24-19)22-11-14-7-9-16(20)10-8-14/h2-10,13H,11-12,21H2,1H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine?
4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine has a molecular weight of 337.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22539666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).