2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine

C16H27ClN4 — CID 22349874

IUPAC2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CCN(CCCCl)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C16H27ClN4/c1-13-12-14(19-15(18-13)16(2,3)4)21-10-8-20(9-11-21)7-5-6-17/h12H,5-11H2,1-4H3
InChIKeyLHUAMXVQEPRAFN-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.83
Rot. Bonds4

About 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine

2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine (PubChem CID 22349874) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine
PubChem CID22349874
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CCN(CCCCl)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C16H27ClN4/c1-13-12-14(19-15(18-13)16(2,3)4)21-10-8-20(9-11-21)7-5-6-17/h12H,5-11H2,1-4H3
InChIKeyLHUAMXVQEPRAFN-UHFFFAOYSA-N
XLogP2.83
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine (CID 22349874) is 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine is Cc1cc(N2CCN(CCCCl)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine?
The InChIKey is LHUAMXVQEPRAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-13-12-14(19-15(18-13)16(2,3)4)21-10-8-20(9-11-21)7-5-6-17/h12H,5-11H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine?
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine has a molecular weight of 310.87 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 22349874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).