N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

C16H15FN6O2 — CID 16728881

IUPACN-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCc1nc(NCc2ccc(F)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15FN6O2/c1-10-14(23(24)25)15(22-8-7-18-11(22)2)21-16(20-10)19-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,19,20,21)
InChIKeyYBEOBUAYNIUWON-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.94
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (PubChem CID 16728881) has the molecular formula C16H15FN6O2 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
PubChem CID16728881
Molecular FormulaC16H15FN6O2
Molecular Weight342.33 g/mol
Exact Mass342.12
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCc1nc(NCc2ccc(F)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15FN6O2/c1-10-14(23(24)25)15(22-8-7-18-11(22)2)21-16(20-10)19-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,19,20,21)
InChIKeyYBEOBUAYNIUWON-UHFFFAOYSA-N
XLogP2.94
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (CID 16728881) is N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is Cc1nc(NCc2ccc(F)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The InChIKey is YBEOBUAYNIUWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O2/c1-10-14(23(24)25)15(22-8-7-18-11(22)2)21-16(20-10)19-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine has a molecular weight of 342.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 16728881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).