6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine

C21H19ClF3N7O2 — CID 23491326

IUPAC6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H19ClF3N7O2/c22-16-10-15(21(23,24)25)11-26-18(16)29-19-17(32(33)34)20(28-13-27-19)31-8-6-30(7-9-31)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,26,27,28,29)
InChIKeyMVVIMTNDYVOGOX-UHFFFAOYSA-N
MW493.88 g/mol
LogP4.52
Rot. Bonds6

About 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine

6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine (PubChem CID 23491326) has the molecular formula C21H19ClF3N7O2 and a molecular weight of 493.88 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
PubChem CID23491326
Molecular FormulaC21H19ClF3N7O2
Molecular Weight493.88 g/mol
Exact Mass493.12
IUPAC Name6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H19ClF3N7O2/c22-16-10-15(21(23,24)25)11-26-18(16)29-19-17(32(33)34)20(28-13-27-19)31-8-6-30(7-9-31)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,26,27,28,29)
InChIKeyMVVIMTNDYVOGOX-UHFFFAOYSA-N
XLogP4.52
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 54.52
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'}

Analyze 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492743
6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
CID 19139389
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138687
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487051
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23491273
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22534207
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine (CID 23491326) is 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine?
The InChIKey is MVVIMTNDYVOGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2/c22-16-10-15(21(23,24)25)11-26-18(16)29-19-17(32(33)34)20(28-13-27-19)31-8-6-30(7-9-31)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,26,27,28,29).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine?
6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine has a molecular weight of 493.88 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).