4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

C11H10FN5O2 — CID 80771132

IUPAC4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10FN5O2/c12-8-3-1-2-7(4-8)5-14-11-9(17(18)19)10(13)15-6-16-11/h1-4,6H,5H2,(H3,13,14,15,16)
InChIKeyOBVHSLYRMLRGLT-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.72
Rot. Bonds4

About 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 80771132) has the molecular formula C11H10FN5O2 and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID80771132
Molecular FormulaC11H10FN5O2
Molecular Weight263.23 g/mol
Exact Mass263.08
IUPAC Name4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10FN5O2/c12-8-3-1-2-7(4-8)5-14-11-9(17(18)19)10(13)15-6-16-11/h1-4,6H,5H2,(H3,13,14,15,16)
InChIKeyOBVHSLYRMLRGLT-UHFFFAOYSA-N
XLogP1.72
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.72
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

4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726833
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827948
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
6-hydrazinyl-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 80899344
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3690299
6-chloro-4-N-[(3-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 14022412
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 80771132) is 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is OBVHSLYRMLRGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O2/c12-8-3-1-2-7(4-8)5-14-11-9(17(18)19)10(13)15-6-16-11/h1-4,6H,5H2,(H3,13,14,15,16).
What are the key properties of 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 263.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80771132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).