2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine

C23H37N7S — CID 66674029

IUPAC2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine
SMILESCCc1cc(N2CCN(CCCSc3nnc(C4CC4)n3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C23H37N7S/c1-6-18-16-19(25-21(24-18)23(2,3)4)30-13-11-29(12-14-30)10-7-15-31-22-27-26-20(28(22)5)17-8-9-17/h16-17H,6-15H2,1-5H3
InChIKeyKESHPBNHQBYQKF-UHFFFAOYSA-N
MW443.67 g/mol
LogP3.65
Rot. Bonds8

About 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine

2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine (PubChem CID 66674029) has the molecular formula C23H37N7S and a molecular weight of 443.67 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine
PubChem CID66674029
Molecular FormulaC23H37N7S
Molecular Weight443.67 g/mol
Exact Mass443.28
IUPAC Name2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine
SMILESCCc1cc(N2CCN(CCCSc3nnc(C4CC4)n3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C23H37N7S/c1-6-18-16-19(25-21(24-18)23(2,3)4)30-13-11-29(12-14-30)10-7-15-31-22-27-26-20(28(22)5)17-8-9-17/h16-17H,6-15H2,1-5H3
InChIKeyKESHPBNHQBYQKF-UHFFFAOYSA-N
XLogP3.65
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 53.65
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-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine (CID 66674029) is 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine is CCc1cc(N2CCN(CCCSc3nnc(C4CC4)n3C)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine?
The InChIKey is KESHPBNHQBYQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7S/c1-6-18-16-19(25-21(24-18)23(2,3)4)30-13-11-29(12-14-30)10-7-15-31-22-27-26-20(28(22)5)17-8-9-17/h16-17H,6-15H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine?
2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine has a molecular weight of 443.67 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine is sourced from PubChem (CID 66674029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).