6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine

C20H20FN7O2 — CID 22538254

IUPAC6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)c2[N+](=O)[O-])nc1
InChIInChI=1S/C20H20FN7O2/c1-14-6-7-17(22-12-14)25-19-18(28(29)30)20(24-13-23-19)27-10-8-26(9-11-27)16-5-3-2-4-15(16)21/h2-7,12-13H,8-11H2,1H3,(H,22,23,24,25)
InChIKeyMHFBOCPUQNKUPP-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.30
Rot. Bonds5

About 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine

6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine (PubChem CID 22538254) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
PubChem CID22538254
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)c2[N+](=O)[O-])nc1
InChIInChI=1S/C20H20FN7O2/c1-14-6-7-17(22-12-14)25-19-18(28(29)30)20(24-13-23-19)27-10-8-26(9-11-27)16-5-3-2-4-15(16)21/h2-7,12-13H,8-11H2,1H3,(H,22,23,24,25)
InChIKeyMHFBOCPUQNKUPP-UHFFFAOYSA-N
XLogP3.30
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine (CID 22538254) is 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine is Cc1ccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)c2[N+](=O)[O-])nc1.
What is the InChIKey of 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The InChIKey is MHFBOCPUQNKUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-14-6-7-17(22-12-14)25-19-18(28(29)30)20(24-13-23-19)27-10-8-26(9-11-27)16-5-3-2-4-15(16)21/h2-7,12-13H,8-11H2,1H3,(H,22,23,24,25).
What are the key properties of 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine has a molecular weight of 409.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).