2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine

C17H14FN5O2 — CID 133350499

IUPAC2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NC(c2ccccc2)c2cccc(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H14FN5O2/c18-13-8-4-7-12(9-13)15(11-5-2-1-3-6-11)21-17-20-10-14(23(24)25)16(19)22-17/h1-10,15H,(H3,19,20,21,22)
InChIKeyOJVBLWHTJVWIIJ-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.31
Rot. Bonds5

About 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine

2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133350499) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID133350499
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NC(c2ccccc2)c2cccc(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H14FN5O2/c18-13-8-4-7-12(9-13)15(11-5-2-1-3-6-11)21-17-20-10-14(23(24)25)16(19)22-17/h1-10,15H,(H3,19,20,21,22)
InChIKeyOJVBLWHTJVWIIJ-UHFFFAOYSA-N
XLogP3.31
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 133299726
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
2-N-(2,4-difluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 56724461
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
CID 122064259
5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine
CID 133398475
2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 42950799
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine (CID 133350499) is 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NC(c2ccccc2)c2cccc(F)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is OJVBLWHTJVWIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c18-13-8-4-7-12(9-13)15(11-5-2-1-3-6-11)21-17-20-10-14(23(24)25)16(19)22-17/h1-10,15H,(H3,19,20,21,22).
What are the key properties of 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine?
2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 339.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133350499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).