N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine

C16H12FN5O3 — CID 22538076

IUPACN-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Oc1cccnc1
InChIInChI=1S/C16H12FN5O3/c17-12-5-3-11(4-6-12)8-19-15-14(22(23)24)16(21-10-20-15)25-13-2-1-7-18-9-13/h1-7,9-10H,8H2,(H,19,20,21)
InChIKeyMTHSMCCUUCFMPX-UHFFFAOYSA-N
MW341.30 g/mol
LogP3.32
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine

N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine (PubChem CID 22538076) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
PubChem CID22538076
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC NameN-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Oc1cccnc1
InChIInChI=1S/C16H12FN5O3/c17-12-5-3-11(4-6-12)8-19-15-14(22(23)24)16(21-10-20-15)25-13-2-1-7-18-9-13/h1-7,9-10H,8H2,(H,19,20,21)
InChIKeyMTHSMCCUUCFMPX-UHFFFAOYSA-N
XLogP3.32
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.32
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

6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481425
6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22537609
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
5-nitro-N-(2-piperidin-1-ylethyl)-6-pyridin-3-yloxypyrimidin-4-amine
CID 22526120
N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538087
N'-(5-nitro-6-pyridin-3-yloxypyrimidin-4-yl)-2-phenoxyacetohydrazide
CID 22537114
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481270
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine (CID 22538076) is N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Oc1cccnc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine?
The InChIKey is MTHSMCCUUCFMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c17-12-5-3-11(4-6-12)8-19-15-14(22(23)24)16(21-10-20-15)25-13-2-1-7-18-9-13/h1-7,9-10H,8H2,(H,19,20,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine?
N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine has a molecular weight of 341.30 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine is sourced from PubChem (CID 22538076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).