4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine

C21H28N6O2 — CID 3555499

IUPAC4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine
SMILESCc1ccc(N2CCN(c3ncnc(N4CCCCC4)c3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C21H28N6O2/c1-16-6-7-18(14-17(16)2)24-10-12-26(13-11-24)21-19(27(28)29)20(22-15-23-21)25-8-4-3-5-9-25/h6-7,14-15H,3-5,8-13H2,1-2H3
InChIKeyRTJQSIIESMOJRW-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.32
Rot. Bonds4

About 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine

4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine (PubChem CID 3555499) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine
PubChem CID3555499
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine
SMILESCc1ccc(N2CCN(c3ncnc(N4CCCCC4)c3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C21H28N6O2/c1-16-6-7-18(14-17(16)2)24-10-12-26(13-11-24)21-19(27(28)29)20(22-15-23-21)25-8-4-3-5-9-25/h6-7,14-15H,3-5,8-13H2,1-2H3
InChIKeyRTJQSIIESMOJRW-UHFFFAOYSA-N
XLogP3.32
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine (CID 3555499) is 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine is Cc1ccc(N2CCN(c3ncnc(N4CCCCC4)c3[N+](=O)[O-])CC2)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine?
The InChIKey is RTJQSIIESMOJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-16-6-7-18(14-17(16)2)24-10-12-26(13-11-24)21-19(27(28)29)20(22-15-23-21)25-8-4-3-5-9-25/h6-7,14-15H,3-5,8-13H2,1-2H3.
What are the key properties of 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine?
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine has a molecular weight of 396.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine is sourced from PubChem (CID 3555499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).