4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine

C15H15F2N5O2 — CID 133458589

IUPAC4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(c3c(F)cc([N+](=O)[O-])cc3F)CC2)n1
InChIInChI=1S/C15H15F2N5O2/c1-10-18-3-2-14(19-10)20-4-6-21(7-5-20)15-12(16)8-11(22(23)24)9-13(15)17/h2-3,8-9H,4-7H2,1H3
InChIKeyKBIJTXODRKLEEF-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.30
Rot. Bonds3

About 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine

4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine (PubChem CID 133458589) has the molecular formula C15H15F2N5O2 and a molecular weight of 335.31 g/mol. Its IUPAC name is 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
PubChem CID133458589
Molecular FormulaC15H15F2N5O2
Molecular Weight335.31 g/mol
Exact Mass335.12
IUPAC Name4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(c3c(F)cc([N+](=O)[O-])cc3F)CC2)n1
InChIInChI=1S/C15H15F2N5O2/c1-10-18-3-2-14(19-10)20-4-6-21(7-5-20)15-12(16)8-11(22(23)24)9-13(15)17/h2-3,8-9H,4-7H2,1H3
InChIKeyKBIJTXODRKLEEF-UHFFFAOYSA-N
XLogP2.30
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458818
4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458654
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709
1-(2-methylpyrimidin-4-yl)azepane
CID 126972484
4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 136517944
1-(2-methylpyrimidin-4-yl)piperidin-4-one
CID 62785662
5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 133458843
methanamine;2-methyl-4-pyrrolidin-1-ylpyrimidine
CID 143912521
4-[2-methyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 146074332
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methylpyrimidine
CID 171335729
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 133328156

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine (CID 133458589) is 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine is Cc1nccc(N2CCN(c3c(F)cc([N+](=O)[O-])cc3F)CC2)n1.
What is the InChIKey of 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine?
The InChIKey is KBIJTXODRKLEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O2/c1-10-18-3-2-14(19-10)20-4-6-21(7-5-20)15-12(16)8-11(22(23)24)9-13(15)17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine?
4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine has a molecular weight of 335.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 133458589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).