2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine

C18H17FN4 — CID 697239

IUPAC2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cccc(F)c2)nc(NCc2ccccc2)n1
InChIInChI=1S/C18H17FN4/c1-13-10-17(22-16-9-5-8-15(19)11-16)23-18(21-13)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyCTOCGJNJJGMVFB-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.28
Rot. Bonds5

About 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine

2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 697239) has the molecular formula C18H17FN4 and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID697239
Molecular FormulaC18H17FN4
Molecular Weight308.36 g/mol
Exact Mass308.14
IUPAC Name2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cccc(F)c2)nc(NCc2ccccc2)n1
InChIInChI=1S/C18H17FN4/c1-13-10-17(22-16-9-5-8-15(19)11-16)23-18(21-13)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyCTOCGJNJJGMVFB-UHFFFAOYSA-N
XLogP4.28
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine (CID 697239) is 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2cccc(F)c2)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is CTOCGJNJJGMVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4/c1-13-10-17(22-16-9-5-8-15(19)11-16)23-18(21-13)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 308.36 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 697239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).