2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride

C22H38ClN7OS — CID 66673996

IUPAC2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride
SMILESCCCc1cc(N2CCN(CCCS(=O)c3nnc(C)n3C)CC2)nc(C(C)(C)C)n1.Cl
InChIInChI=1S/C22H37N7OS.ClH/c1-7-9-18-16-19(24-20(23-18)22(3,4)5)29-13-11-28(12-14-29)10-8-15-31(30)21-26-25-17(2)27(21)6;/h16H,7-15H2,1-6H3;1H
InChIKeyLJQVZVUKPVSRHN-UHFFFAOYSA-N
MW484.11 g/mol
LogP2.91
Rot. Bonds8

About 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride

2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride (PubChem CID 66673996) has the molecular formula C22H38ClN7OS and a molecular weight of 484.11 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride
PubChem CID66673996
Molecular FormulaC22H38ClN7OS
Molecular Weight484.11 g/mol
Exact Mass483.25
IUPAC Name2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride
SMILESCCCc1cc(N2CCN(CCCS(=O)c3nnc(C)n3C)CC2)nc(C(C)(C)C)n1.Cl
InChIInChI=1S/C22H37N7OS.ClH/c1-7-9-18-16-19(24-20(23-18)22(3,4)5)29-13-11-28(12-14-29)10-8-15-31(30)21-26-25-17(2)27(21)6;/h16H,7-15H2,1-6H3;1H
InChIKeyLJQVZVUKPVSRHN-UHFFFAOYSA-N
XLogP2.91
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.11
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine
CID 66674097
1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-hydroxypyridin-2-one
CID 67242516
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
but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
CID 66673891
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
(E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)
CID 173067012
but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)
CID 173067014
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-[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-methylpyrimidine
CID 22349874
1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pentyl]pyrimidine-2,4-dione
CID 67375340
(E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)
CID 173066727

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride?
The IUPAC name of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride (CID 66673996) is 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride?
The canonical SMILES for 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride is CCCc1cc(N2CCN(CCCS(=O)c3nnc(C)n3C)CC2)nc(C(C)(C)C)n1.Cl.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride?
The InChIKey is LJQVZVUKPVSRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7OS.ClH/c1-7-9-18-16-19(24-20(23-18)22(3,4)5)29-13-11-28(12-14-29)10-8-15-31(30)21-26-25-17(2)27(21)6;/h16H,7-15H2,1-6H3;1H.
What are the key properties of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride?
2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride has a molecular weight of 484.11 g/mol, XLogP of 2.91, 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride is sourced from PubChem (CID 66673996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).