2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline

C20H12F3N7O4 — CID 158125089

IUPAC2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline
SMILESNc1cc(F)cc(-c2ncccn2)c1[N+](=O)[O-].O=[N+]([O-])c1c(F)cc(F)cc1-c1ncccn1
InChIInChI=1S/C10H5F2N3O2.C10H7FN4O2/c2*11-6-4-7(10-13-2-1-3-14-10)9(15(16)17)8(12)5-6/h1-5H;1-5H,12H2
InChIKeyFSBMCMBIRXGSSE-UHFFFAOYSA-N
MW471.36 g/mol
LogP4.10
Rot. Bonds4

About 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline

2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline (PubChem CID 158125089) has the molecular formula C20H12F3N7O4 and a molecular weight of 471.36 g/mol. Its IUPAC name is 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline.

Molecular Properties

Compound Name2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline
PubChem CID158125089
Molecular FormulaC20H12F3N7O4
Molecular Weight471.36 g/mol
Exact Mass471.09
IUPAC Name2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline
SMILESNc1cc(F)cc(-c2ncccn2)c1[N+](=O)[O-].O=[N+]([O-])c1c(F)cc(F)cc1-c1ncccn1
InChIInChI=1S/C10H5F2N3O2.C10H7FN4O2/c2*11-6-4-7(10-13-2-1-3-14-10)9(15(16)17)8(12)5-6/h1-5H;1-5H,12H2
InChIKeyFSBMCMBIRXGSSE-UHFFFAOYSA-N
XLogP4.10
TPSA163.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine
CID 10686149
2-[4-(2-Nitrobenzyl)-1-piperazinyl]pyrimidine
CID 1377059
N2-(2,5-difluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10001382
N2-(4-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10045795
N2-(2-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10318082
N2-(2,3-difluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10386615
N2-(2,6-difluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10431441
N2-(2,4-difluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 11742057
N2-(3-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 44440487
N2-(2-nitrobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 44440495
2-(3-Nitrophenyl)quinazoline
CID 18315615
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 1187253

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline?
The IUPAC name of 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline (CID 158125089) is 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline.
What is the SMILES notation for 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline?
The canonical SMILES for 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline is Nc1cc(F)cc(-c2ncccn2)c1[N+](=O)[O-].O=[N+]([O-])c1c(F)cc(F)cc1-c1ncccn1.
What is the InChIKey of 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline?
The InChIKey is FSBMCMBIRXGSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N3O2.C10H7FN4O2/c2*11-6-4-7(10-13-2-1-3-14-10)9(15(16)17)8(12)5-6/h1-5H;1-5H,12H2.
What are the key properties of 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline?
2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline has a molecular weight of 471.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline is sourced from PubChem (CID 158125089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).