2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile

C18H17FN8O2 — CID 23493399

IUPAC2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17FN8O2/c19-14-1-3-15(4-2-14)24-9-11-26(12-10-24)18-16(27(28)29)17(22-13-23-18)25(7-5-20)8-6-21/h1-4,13H,7-12H2
InChIKeyPAAXITVASCOQOB-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.70
Rot. Bonds6

About 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile

2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile (PubChem CID 23493399) has the molecular formula C18H17FN8O2 and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile
PubChem CID23493399
Molecular FormulaC18H17FN8O2
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17FN8O2/c19-14-1-3-15(4-2-14)24-9-11-26(12-10-24)18-16(27(28)29)17(22-13-23-18)25(7-5-20)8-6-21/h1-4,13H,7-12H2
InChIKeyPAAXITVASCOQOB-UHFFFAOYSA-N
XLogP1.70
TPSA126.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 3725451
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
N-(2-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22532219
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488613
3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23491346

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile (CID 23493399) is 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile is N#CCN(CC#N)c1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile?
The InChIKey is PAAXITVASCOQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8O2/c19-14-1-3-15(4-2-14)24-9-11-26(12-10-24)18-16(27(28)29)17(22-13-23-18)25(7-5-20)8-6-21/h1-4,13H,7-12H2.
What are the key properties of 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile?
2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile has a molecular weight of 396.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 23493399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).