4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine

C16H18ClN5O2 — CID 133458818

IUPAC4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(c3cc(C)c([N+](=O)[O-])cc3Cl)CC2)n1
InChIInChI=1S/C16H18ClN5O2/c1-11-9-15(13(17)10-14(11)22(23)24)20-5-7-21(8-6-20)16-3-4-18-12(2)19-16/h3-4,9-10H,5-8H2,1-2H3
InChIKeyMNIAPLNVVFSMSW-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.98
Rot. Bonds3

About 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine

4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine (PubChem CID 133458818) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
PubChem CID133458818
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
SMILESCc1nccc(N2CCN(c3cc(C)c([N+](=O)[O-])cc3Cl)CC2)n1
InChIInChI=1S/C16H18ClN5O2/c1-11-9-15(13(17)10-14(11)22(23)24)20-5-7-21(8-6-20)16-3-4-18-12(2)19-16/h3-4,9-10H,5-8H2,1-2H3
InChIKeyMNIAPLNVVFSMSW-UHFFFAOYSA-N
XLogP2.98
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.98
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-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458654
4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 136517944
1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 133330963
4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458589
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methylpyrimidine
CID 171335729
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709
4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 122159781
1-(2-methylpyrimidin-4-yl)azepane
CID 126972484
3-chloro-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133458797
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine (CID 133458818) is 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine is Cc1nccc(N2CCN(c3cc(C)c([N+](=O)[O-])cc3Cl)CC2)n1.
What is the InChIKey of 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine?
The InChIKey is MNIAPLNVVFSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-11-9-15(13(17)10-14(11)22(23)24)20-5-7-21(8-6-20)16-3-4-18-12(2)19-16/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine?
4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine has a molecular weight of 347.81 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 133458818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).