2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine

C22H37N7O2S — CID 11583509

IUPAC2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1cnnc1S(=O)(=O)CCCN1CCN(c2cc(C(C)(C)C)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C22H37N7O2S/c1-21(2,3)17-15-18(25-19(24-17)22(4,5)6)29-12-10-28(11-13-29)9-8-14-32(30,31)20-26-23-16-27(20)7/h15-16H,8-14H2,1-7H3
InChIKeyVMTOGTOIEUOLPL-UHFFFAOYSA-N
MW463.65 g/mol
LogP2.19
Rot. Bonds6

About 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine

2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11583509) has the molecular formula C22H37N7O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine
PubChem CID11583509
Molecular FormulaC22H37N7O2S
Molecular Weight463.65 g/mol
Exact Mass463.27
IUPAC Name2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1cnnc1S(=O)(=O)CCCN1CCN(c2cc(C(C)(C)C)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C22H37N7O2S/c1-21(2,3)17-15-18(25-19(24-17)22(4,5)6)29-12-10-28(11-13-29)9-8-14-32(30,31)20-26-23-16-27(20)7/h15-16H,8-14H2,1-7H3
InChIKeyVMTOGTOIEUOLPL-UHFFFAOYSA-N
XLogP2.19
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine (CID 11583509) is 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine is Cn1cnnc1S(=O)(=O)CCCN1CCN(c2cc(C(C)(C)C)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine?
The InChIKey is VMTOGTOIEUOLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O2S/c1-21(2,3)17-15-18(25-19(24-17)22(4,5)6)29-12-10-28(11-13-29)9-8-14-32(30,31)20-26-23-16-27(20)7/h15-16H,8-14H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine?
2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 463.65 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11583509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).