2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine

C23H39N7S — CID 11430732

IUPAC2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCc1nnc(SCCCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)n1C
InChIInChI=1S/C23H39N7S/c1-17-26-27-21(28(17)8)31-15-9-10-29-11-13-30(14-12-29)19-16-18(22(2,3)4)24-20(25-19)23(5,6)7/h16H,9-15H2,1-8H3
InChIKeyHDGITSHIVRTFPZ-UHFFFAOYSA-N
MW445.68 g/mol
LogP3.81
Rot. Bonds6

About 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine

2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11430732) has the molecular formula C23H39N7S and a molecular weight of 445.68 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
PubChem CID11430732
Molecular FormulaC23H39N7S
Molecular Weight445.68 g/mol
Exact Mass445.30
IUPAC Name2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCc1nnc(SCCCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)n1C
InChIInChI=1S/C23H39N7S/c1-17-26-27-21(28(17)8)31-15-9-10-29-11-13-30(14-12-29)19-16-18(22(2,3)4)24-20(25-19)23(5,6)7/h16H,9-15H2,1-8H3
InChIKeyHDGITSHIVRTFPZ-UHFFFAOYSA-N
XLogP3.81
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.68
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 11430732) is 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is Cc1nnc(SCCCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)n1C.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The InChIKey is HDGITSHIVRTFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7S/c1-17-26-27-21(28(17)8)31-15-9-10-29-11-13-30(14-12-29)19-16-18(22(2,3)4)24-20(25-19)23(5,6)7/h16H,9-15H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 445.68 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11430732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).