N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine

C13H15FN4 — CID 114045737

IUPACN-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(NCc2ccc(N)cc2)c1F
InChIInChI=1S/C13H15FN4/c1-2-11-12(14)13(18-8-17-11)16-7-9-3-5-10(15)6-4-9/h3-6,8H,2,7,15H2,1H3,(H,16,17,18)
InChIKeyGPJGCWDQEOXFDP-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.37
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine

N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine (PubChem CID 114045737) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine
PubChem CID114045737
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC NameN-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine
SMILESCCc1ncnc(NCc2ccc(N)cc2)c1F
InChIInChI=1S/C13H15FN4/c1-2-11-12(14)13(18-8-17-11)16-7-9-3-5-10(15)6-4-9/h3-6,8H,2,7,15H2,1H3,(H,16,17,18)
InChIKeyGPJGCWDQEOXFDP-UHFFFAOYSA-N
XLogP2.37
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine (CID 114045737) is N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine is CCc1ncnc(NCc2ccc(N)cc2)c1F.
What is the InChIKey of N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine?
The InChIKey is GPJGCWDQEOXFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4/c1-2-11-12(14)13(18-8-17-11)16-7-9-3-5-10(15)6-4-9/h3-6,8H,2,7,15H2,1H3,(H,16,17,18).
What are the key properties of N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine?
N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine has a molecular weight of 246.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 114045737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).