furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone

C21H19F3N6O4 — CID 3489436

IUPACfuran-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc(NCc3ccccc3C(F)(F)F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19F3N6O4/c22-21(23,24)15-5-2-1-4-14(15)12-25-18-17(30(32)33)19(27-13-26-18)28-7-9-29(10-8-28)20(31)16-6-3-11-34-16/h1-6,11,13H,7-10,12H2,(H,25,26,27)
InChIKeyZISVQJYZXCHUHV-UHFFFAOYSA-N
MW476.42 g/mol
LogP3.57
Rot. Bonds6

About furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone

furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 3489436) has the molecular formula C21H19F3N6O4 and a molecular weight of 476.42 g/mol. Its IUPAC name is furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID3489436
Molecular FormulaC21H19F3N6O4
Molecular Weight476.42 g/mol
Exact Mass476.14
IUPAC Namefuran-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc(NCc3ccccc3C(F)(F)F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19F3N6O4/c22-21(23,24)15-5-2-1-4-14(15)12-25-18-17(30(32)33)19(27-13-26-18)28-7-9-29(10-8-28)20(31)16-6-3-11-34-16/h1-6,11,13H,7-10,12H2,(H,25,26,27)
InChIKeyZISVQJYZXCHUHV-UHFFFAOYSA-N
XLogP3.57
TPSA117.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.57
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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Related Compounds

[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3586304
[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3690679
furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3464839
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one
CID 3351185
[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3801431
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3713516
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3860991
5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484152
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23490359

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 3489436) is furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(c2ncnc(NCc3ccccc3C(F)(F)F)c2[N+](=O)[O-])CC1.
What is the InChIKey of furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is ZISVQJYZXCHUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O4/c22-21(23,24)15-5-2-1-4-14(15)12-25-18-17(30(32)33)19(27-13-26-18)28-7-9-29(10-8-28)20(31)16-6-3-11-34-16/h1-6,11,13H,7-10,12H2,(H,25,26,27).
What are the key properties of furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone?
furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 476.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 3489436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).