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

C12H12FN5O2 — CID 112726833

IUPAC4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O2/c1-14-11-10(18(19)20)12(17-7-16-11)15-6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H2,14,15,16,17)
InChIKeyOFSGOQAWGPXLHZ-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.18
Rot. Bonds5

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

4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 112726833) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID112726833
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC Name4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O2/c1-14-11-10(18(19)20)12(17-7-16-11)15-6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H2,14,15,16,17)
InChIKeyOFSGOQAWGPXLHZ-UHFFFAOYSA-N
XLogP2.18
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.18
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-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
6-hydrazinyl-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 80899344
tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3690299
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 80817532
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
N-benzyl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23488119
N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
CID 24903250
6-N-ethyl-2-N-[(3-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80771439
4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488811

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 112726833) is 4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is OFSGOQAWGPXLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-14-11-10(18(19)20)12(17-7-16-11)15-6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 277.26 g/mol, XLogP of 2.18, 5 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]-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 112726833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).