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

C23H34F3N7S — CID 11540556

IUPAC2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1c(SCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)nnc1C(F)(F)F
InChIInChI=1S/C23H34F3N7S/c1-22(2,3)19-27-17(16-7-5-8-16)15-18(28-19)33-12-10-32(11-13-33)9-6-14-34-21-30-29-20(31(21)4)23(24,25)26/h15-16H,5-14H2,1-4H3
InChIKeyVAWCVSXWMCFTJL-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.49
Rot. Bonds7

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

2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11540556) has the molecular formula C23H34F3N7S and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
PubChem CID11540556
Molecular FormulaC23H34F3N7S
Molecular Weight497.64 g/mol
Exact Mass497.25
IUPAC Name2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1c(SCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)nnc1C(F)(F)F
InChIInChI=1S/C23H34F3N7S/c1-22(2,3)19-27-17(16-7-5-8-16)15-18(28-19)33-12-10-32(11-13-33)9-6-14-34-21-30-29-20(31(21)4)23(24,25)26/h15-16H,5-14H2,1-4H3
InChIKeyVAWCVSXWMCFTJL-UHFFFAOYSA-N
XLogP4.49
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.49
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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Related Compounds

2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11641370
2-tert-butyl-4-cyclopropyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 69080633
but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 69027590
2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 66673293
2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)sulfanylpropyl]piperazin-1-yl]pyrimidine
CID 69026630
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
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
CID 69026125
2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 11670223
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine
CID 66674097
3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
CID 69025431
but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 69026636
(7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione
CID 140540914

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 11540556) is 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine is Cn1c(SCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)nnc1C(F)(F)F.
What is the InChIKey of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The InChIKey is VAWCVSXWMCFTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N7S/c1-22(2,3)19-27-17(16-7-5-8-16)15-18(28-19)33-12-10-32(11-13-33)9-6-14-34-21-30-29-20(31(21)4)23(24,25)26/h15-16H,5-14H2,1-4H3.
What are the key properties of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine?
2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 497.64 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11540556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).