2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine

C12H20N4S — CID 170578460

IUPAC2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine
SMILESCSN1CCN(c2ncc(C(C)C)cn2)CC1
InChIInChI=1S/C12H20N4S/c1-10(2)11-8-13-12(14-9-11)15-4-6-16(17-3)7-5-15/h8-10H,4-7H2,1-3H3
InChIKeyXWXDSEVMPCZACL-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.00
Rot. Bonds3

About 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine

2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine (PubChem CID 170578460) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine
PubChem CID170578460
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine
SMILESCSN1CCN(c2ncc(C(C)C)cn2)CC1
InChIInChI=1S/C12H20N4S/c1-10(2)11-8-13-12(14-9-11)15-4-6-16(17-3)7-5-15/h8-10H,4-7H2,1-3H3
InChIKeyXWXDSEVMPCZACL-UHFFFAOYSA-N
XLogP2.00
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine?
The IUPAC name of 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine (CID 170578460) is 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine.
What is the SMILES notation for 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine?
The canonical SMILES for 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine is CSN1CCN(c2ncc(C(C)C)cn2)CC1.
What is the InChIKey of 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine?
The InChIKey is XWXDSEVMPCZACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-10(2)11-8-13-12(14-9-11)15-4-6-16(17-3)7-5-15/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine?
2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine has a molecular weight of 252.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylpiperazin-1-yl)-5-propan-2-ylpyrimidine is sourced from PubChem (CID 170578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).