4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine

C11H11FN6O2 — CID 3528206

IUPAC4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1
InChIInChI=1S/C11H11FN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17)
InChIKeyVVVWGFVAXRWEMB-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.89
Rot. Bonds4

About 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine

4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3528206) has the molecular formula C11H11FN6O2 and a molecular weight of 278.25 g/mol. Its IUPAC name is 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID3528206
Molecular FormulaC11H11FN6O2
Molecular Weight278.25 g/mol
Exact Mass278.09
IUPAC Name4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1
InChIInChI=1S/C11H11FN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17)
InChIKeyVVVWGFVAXRWEMB-UHFFFAOYSA-N
XLogP1.89
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.89
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

4,6-dimethyl-N-(4-nitrophenyl)pyrimidin-2-amine
CID 4427235
5-Nitro-N-phenylpyridin-2-amine
CID 81268
N4-(3-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 3392161
4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine
CID 12817725
1-(4,6-Dimethyl-2-pyrimidinyl)-3-(p-nitrophenyl)guanidine
CID 5727345
N-(3-fluorophenyl)-5-nitropyridin-2-amine
CID 2848730
N4-(6-methylpyridin-2-yl)-5-nitropyrimidine-4,6-diamine
CID 2959214
4-N-(3-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3263117
2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3422288
[4-Amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]methylphenylamine
CID 3432411

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine (CID 3528206) is 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine is CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1.
What is the InChIKey of 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is VVVWGFVAXRWEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17).
What are the key properties of 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine?
4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 278.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3528206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).