4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine

C22H16BrFN6O2 — CID 22537712

IUPAC4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C22H16BrFN6O2/c23-16-9-10-18(17(24)12-16)28-21-20(30(31)32)22(27-14-26-21)29(19-8-4-5-11-25-19)13-15-6-2-1-3-7-15/h1-12,14H,13H2,(H,26,27,28)
InChIKeyMDWFOPVKDVRPRU-UHFFFAOYSA-N
MW495.31 g/mol
LogP5.76
Rot. Bonds7

About 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine

4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine (PubChem CID 22537712) has the molecular formula C22H16BrFN6O2 and a molecular weight of 495.31 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
PubChem CID22537712
Molecular FormulaC22H16BrFN6O2
Molecular Weight495.31 g/mol
Exact Mass494.05
IUPAC Name4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C22H16BrFN6O2/c23-16-9-10-18(17(24)12-16)28-21-20(30(31)32)22(27-14-26-21)29(19-8-4-5-11-25-19)13-15-6-2-1-3-7-15/h1-12,14H,13H2,(H,26,27,28)
InChIKeyMDWFOPVKDVRPRU-UHFFFAOYSA-N
XLogP5.76
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.31
LogP ≤ 55.76
H-Bond Donors ≤ 51
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-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 22535475
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
4-N-benzyl-6-N-(2-ethoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22538316
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22533446
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23486617
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703
N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530710
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22525817

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine (CID 22537712) is 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1N(Cc1ccccc1)c1ccccn1.
What is the InChIKey of 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The InChIKey is MDWFOPVKDVRPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN6O2/c23-16-9-10-18(17(24)12-16)28-21-20(30(31)32)22(27-14-26-21)29(19-8-4-5-11-25-19)13-15-6-2-1-3-7-15/h1-12,14H,13H2,(H,26,27,28).
What are the key properties of 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine has a molecular weight of 495.31 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22537712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).