4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine

C16H17F2N5O3 — CID 133458709

IUPAC4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(c3ccc([N+](=O)[O-])c(OC(F)F)c3)CC2)n1
InChIInChI=1S/C16H17F2N5O3/c1-11-19-5-4-15(20-11)22-8-6-21(7-9-22)12-2-3-13(23(24)25)14(10-12)26-16(17)18/h2-5,10,16H,6-9H2,1H3
InChIKeyZYVDIPBJTSBKKB-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.62
Rot. Bonds5

About 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine

4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine (PubChem CID 133458709) has the molecular formula C16H17F2N5O3 and a molecular weight of 365.34 g/mol. Its IUPAC name is 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
PubChem CID133458709
Molecular FormulaC16H17F2N5O3
Molecular Weight365.34 g/mol
Exact Mass365.13
IUPAC Name4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(c3ccc([N+](=O)[O-])c(OC(F)F)c3)CC2)n1
InChIInChI=1S/C16H17F2N5O3/c1-11-19-5-4-15(20-11)22-8-6-21(7-9-22)12-2-3-13(23(24)25)14(10-12)26-16(17)18/h2-5,10,16H,6-9H2,1H3
InChIKeyZYVDIPBJTSBKKB-UHFFFAOYSA-N
XLogP2.62
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
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

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
CID 133318475
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322988
4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458589
4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458654
4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458818
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline
CID 133318347
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133319969
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine (CID 133458709) is 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine is Cc1nccc(N2CCN(c3ccc([N+](=O)[O-])c(OC(F)F)c3)CC2)n1.
What is the InChIKey of 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine?
The InChIKey is ZYVDIPBJTSBKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3/c1-11-19-5-4-15(20-11)22-8-6-21(7-9-22)12-2-3-13(23(24)25)14(10-12)26-16(17)18/h2-5,10,16H,6-9H2,1H3.
What are the key properties of 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine?
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine has a molecular weight of 365.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 133458709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).