4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine

C14H15ClN6O2 — CID 133458654

IUPAC4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(c3ncc(Cl)cc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C14H15ClN6O2/c1-10-16-3-2-13(18-10)19-4-6-20(7-5-19)14-12(21(22)23)8-11(15)9-17-14/h2-3,8-9H,4-7H2,1H3
InChIKeyXHHNHCFJBIFODR-UHFFFAOYSA-N
MW334.77 g/mol
LogP2.07
Rot. Bonds3

About 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine

4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine (PubChem CID 133458654) has the molecular formula C14H15ClN6O2 and a molecular weight of 334.77 g/mol. Its IUPAC name is 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine
PubChem CID133458654
Molecular FormulaC14H15ClN6O2
Molecular Weight334.77 g/mol
Exact Mass334.09
IUPAC Name4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(c3ncc(Cl)cc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C14H15ClN6O2/c1-10-16-3-2-13(18-10)19-4-6-20(7-5-19)14-12(21(22)23)8-11(15)9-17-14/h2-3,8-9H,4-7H2,1H3
InChIKeyXHHNHCFJBIFODR-UHFFFAOYSA-N
XLogP2.07
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 52.07
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

4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458818
4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458589
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776578
1-(5-bromo-3-nitro-2-pyridinyl)-4-(4-chlorophenyl)piperidin-4-ol
CID 166335630
1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880
1-(2-methylpyrimidin-4-yl)azepane
CID 126972484
1-(5-chloro-3-nitro-2-pyridinyl)-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 66855508
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 136517944
3-chloro-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133458797

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine (CID 133458654) is 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine is Cc1nccc(N2CCN(c3ncc(Cl)cc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine?
The InChIKey is XHHNHCFJBIFODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O2/c1-10-16-3-2-13(18-10)19-4-6-20(7-5-19)14-12(21(22)23)8-11(15)9-17-14/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine?
4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine has a molecular weight of 334.77 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 133458654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).