6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C17H19F3N6O3 — CID 23490392

IUPAC6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19F3N6O3/c1-2-24-7-9-25(10-8-24)16-14(26(27)28)15(21-11-22-16)23-12-3-5-13(6-4-12)29-17(18,19)20/h3-6,11H,2,7-10H2,1H3,(H,21,22,23)
InChIKeyBRACWTBCVUOAQB-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.17
Rot. Bonds6

About 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 23490392) has the molecular formula C17H19F3N6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID23490392
Molecular FormulaC17H19F3N6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
IUPAC Name6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19F3N6O3/c1-2-24-7-9-25(10-8-24)16-14(26(27)28)15(21-11-22-16)23-12-3-5-13(6-4-12)29-17(18,19)20/h3-6,11H,2,7-10H2,1H3,(H,21,22,23)
InChIKeyBRACWTBCVUOAQB-UHFFFAOYSA-N
XLogP3.17
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.17
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

6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 22538532
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483495
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 23490392) is 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is CCN1CCN(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is BRACWTBCVUOAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O3/c1-2-24-7-9-25(10-8-24)16-14(26(27)28)15(21-11-22-16)23-12-3-5-13(6-4-12)29-17(18,19)20/h3-6,11H,2,7-10H2,1H3,(H,21,22,23).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 412.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 23490392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).