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

C22H37N7S — CID 11419043

IUPAC2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
SMILESCCCc1cc(N2CCN(CCCSc3nnc(C)n3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C22H37N7S/c1-7-9-18-16-19(24-20(23-18)22(3,4)5)29-13-11-28(12-14-29)10-8-15-30-21-26-25-17(2)27(21)6/h16H,7-15H2,1-6H3
InChIKeyRGZVGLHUEYRQSK-UHFFFAOYSA-N
MW431.65 g/mol
LogP3.47
Rot. Bonds8

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

2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (PubChem CID 11419043) has the molecular formula C22H37N7S and a molecular weight of 431.65 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
PubChem CID11419043
Molecular FormulaC22H37N7S
Molecular Weight431.65 g/mol
Exact Mass431.28
IUPAC Name2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
SMILESCCCc1cc(N2CCN(CCCSc3nnc(C)n3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C22H37N7S/c1-7-9-18-16-19(24-20(23-18)22(3,4)5)29-13-11-28(12-14-29)10-8-15-30-21-26-25-17(2)27(21)6/h16H,7-15H2,1-6H3
InChIKeyRGZVGLHUEYRQSK-UHFFFAOYSA-N
XLogP3.47
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 53.47
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

CID 4231181
CID 4231181
CID 2145181
CID 2145181
CID 9805363
CID 9805363
CID 72869668
CID 72869668
CID 69113402
CID 69113402
CID 2145180
CID 2145180
CID 11670223
CID 11670223
CID 96390239
CID 96390239
CID 11177775
CID 11177775
CID 11247646
CID 11247646
CID 11328593
CID 11328593
CID 11430732
CID 11430732

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (CID 11419043) is 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine is CCCc1cc(N2CCN(CCCSc3nnc(C)n3C)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
The InChIKey is RGZVGLHUEYRQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7S/c1-7-9-18-16-19(24-20(23-18)22(3,4)5)29-13-11-28(12-14-29)10-8-15-30-21-26-25-17(2)27(21)6/h16H,7-15H2,1-6H3.
What are the key properties of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine has a molecular weight of 431.65 g/mol, XLogP of 3.47, 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)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine is sourced from PubChem (CID 11419043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).