4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine

C17H15FN6O2 — CID 4542983

IUPAC4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccccc2F)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15FN6O2/c18-12-8-4-5-9-13(12)21-17-22-15(19)14(24(25)26)16(23-17)20-10-11-6-2-1-3-7-11/h1-9H,10H2,(H4,19,20,21,22,23)
InChIKeyUUFRYSPCBRDWEJ-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.46
Rot. Bonds6

About 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine

4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 4542983) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID4542983
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccccc2F)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15FN6O2/c18-12-8-4-5-9-13(12)21-17-22-15(19)14(24(25)26)16(23-17)20-10-11-6-2-1-3-7-11/h1-9H,10H2,(H4,19,20,21,22,23)
InChIKeyUUFRYSPCBRDWEJ-UHFFFAOYSA-N
XLogP3.46
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.46
H-Bond Donors ≤ 53
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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Related Compounds

2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 41035169
4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3665152
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3764201
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
CID 3958763
4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3918180
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 7519661
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7473940
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine (CID 4542983) is 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine is Nc1nc(Nc2ccccc2F)nc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is UUFRYSPCBRDWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c18-12-8-4-5-9-13(12)21-17-22-15(19)14(24(25)26)16(23-17)20-10-11-6-2-1-3-7-11/h1-9H,10H2,(H4,19,20,21,22,23).
What are the key properties of 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 354.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 4542983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).