4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

C15H17FN6O3 — CID 7509536

IUPAC4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(NC[C@H]2CCCO2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3/c16-9-3-5-10(6-4-9)19-14-12(22(23)24)13(17)20-15(21-14)18-8-11-2-1-7-25-11/h3-6,11H,1-2,7-8H2,(H4,17,18,19,20,21)/t11-/m1/s1
InChIKeyRSFDZDIOIMMXHV-LLVKDONJSA-N
MW348.34 g/mol
LogP2.44
Rot. Bonds6

About 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (PubChem CID 7509536) has the molecular formula C15H17FN6O3 and a molecular weight of 348.34 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
PubChem CID7509536
Molecular FormulaC15H17FN6O3
Molecular Weight348.34 g/mol
Exact Mass348.13
IUPAC Name4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(NC[C@H]2CCCO2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3/c16-9-3-5-10(6-4-9)19-14-12(22(23)24)13(17)20-15(21-14)18-8-11-2-1-7-25-11/h3-6,11H,1-2,7-8H2,(H4,17,18,19,20,21)/t11-/m1/s1
InChIKeyRSFDZDIOIMMXHV-LLVKDONJSA-N
XLogP2.44
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine with MolForge

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Related Compounds

4-N-(2-methoxyphenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509656
2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 41035169
4-N-cyclohexyl-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40504069
2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7463061
2-N-(3-methylphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40602805
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 7461429
5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 7498947
2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 7559911
6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 124762629

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (CID 7509536) is 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is Nc1nc(NC[C@H]2CCCO2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The InChIKey is RSFDZDIOIMMXHV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17FN6O3/c16-9-3-5-10(6-4-9)19-14-12(22(23)24)13(17)20-15(21-14)18-8-11-2-1-7-25-11/h3-6,11H,1-2,7-8H2,(H4,17,18,19,20,21)/t11-/m1/s1.
What are the key properties of 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine has a molecular weight of 348.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 7509536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).