N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine

C24H21FN6O2 — CID 173278701

IUPACN'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCN(Cc2cccc(F)c2)c2nccc(-c3ccccc3)n2)nc1
InChIInChI=1S/C24H21FN6O2/c25-20-8-4-5-18(15-20)17-30(14-13-26-23-10-9-21(16-28-23)31(32)33)24-27-12-11-22(29-24)19-6-2-1-3-7-19/h1-12,15-16H,13-14,17H2,(H,26,28)
InChIKeyANYDHINAKAOAQP-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.70
Rot. Bonds9

About N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine

N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine (PubChem CID 173278701) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine
PubChem CID173278701
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC NameN'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCN(Cc2cccc(F)c2)c2nccc(-c3ccccc3)n2)nc1
InChIInChI=1S/C24H21FN6O2/c25-20-8-4-5-18(15-20)17-30(14-13-26-23-10-9-21(16-28-23)31(32)33)24-27-12-11-22(29-24)19-6-2-1-3-7-19/h1-12,15-16H,13-14,17H2,(H,26,28)
InChIKeyANYDHINAKAOAQP-UHFFFAOYSA-N
XLogP4.70
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.70
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

5-nitro-N-[2-[[[4-(4-nitrophenyl)pyrimidin-2-yl]-[2-(pyridin-2-ylamino)ethyl]amino]-(4-pyrazin-2-ylpyrimidin-2-yl)amino]ethyl]pyridin-2-amine
CID 87938674
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894
N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-N-(thiophen-2-ylmethyl)formamide
CID 87779068
N-[(3,4-difluorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 22142708
N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 87938588
N-(2-methoxyethyl)-3-nitro-6-[2-[(5-nitro-2-pyridinyl)amino]ethyl-[2-(pyridin-2-ylamino)ethyl-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]amino]pyridin-2-amine
CID 87938597
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
CID 22142855
N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 91542721
1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 57019058
N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine
CID 16560906

Frequently Asked Questions

What is the IUPAC name of N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine (CID 173278701) is N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCN(Cc2cccc(F)c2)c2nccc(-c3ccccc3)n2)nc1.
What is the InChIKey of N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine?
The InChIKey is ANYDHINAKAOAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c25-20-8-4-5-18(15-20)17-30(14-13-26-23-10-9-21(16-28-23)31(32)33)24-27-12-11-22(29-24)19-6-2-1-3-7-19/h1-12,15-16H,13-14,17H2,(H,26,28).
What are the key properties of N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine?
N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine has a molecular weight of 444.47 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-fluorophenyl)methyl]-N-(5-nitro-2-pyridinyl)-N'-(4-phenylpyrimidin-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 173278701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).