4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine

C16H15F2N7O2 — CID 22538644

IUPAC4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1Nc1cc(F)ccc1F
InChIInChI=1S/C16H15F2N7O2/c17-11-2-3-12(18)13(8-11)23-16-14(25(26)27)15(21-9-22-16)20-4-1-6-24-7-5-19-10-24/h2-3,5,7-10H,1,4,6H2,(H2,20,21,22,23)
InChIKeyBPTXTFRRWRWJHH-UHFFFAOYSA-N
MW375.34 g/mol
LogP3.11
Rot. Bonds8

About 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22538644) has the molecular formula C16H15F2N7O2 and a molecular weight of 375.34 g/mol. Its IUPAC name is 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22538644
Molecular FormulaC16H15F2N7O2
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1Nc1cc(F)ccc1F
InChIInChI=1S/C16H15F2N7O2/c17-11-2-3-12(18)13(8-11)23-16-14(25(26)27)15(21-9-22-16)20-4-1-6-24-7-5-19-10-24/h2-3,5,7-10H,1,4,6H2,(H2,20,21,22,23)
InChIKeyBPTXTFRRWRWJHH-UHFFFAOYSA-N
XLogP3.11
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
N-(2,5-difluorophenyl)-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 22538661
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535496
6-fluoro-N-(3-imidazol-1-ylpropyl)quinazolin-4-amine
CID 86305832
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22538977
6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533129

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine (CID 22538644) is 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1Nc1cc(F)ccc1F.
What is the InChIKey of 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BPTXTFRRWRWJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N7O2/c17-11-2-3-12(18)13(8-11)23-16-14(25(26)27)15(21-9-22-16)20-4-1-6-24-7-5-19-10-24/h2-3,5,7-10H,1,4,6H2,(H2,20,21,22,23).
What are the key properties of 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 375.34 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22538644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).