4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

C20H26N4OS — CID 131896095

IUPAC4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCc1ncnc(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)CC2)c1C
InChIInChI=1S/C20H26N4OS/c1-15-16(2)21-14-22-19(15)24-11-9-23(10-12-24)13-18-6-5-17(26-18)7-8-20(3,4)25/h5-6,14,25H,9-13H2,1-4H3
InChIKeyRWFZULRMJNUIFZ-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.60
Rot. Bonds3

About 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 131896095) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID131896095
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCc1ncnc(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)CC2)c1C
InChIInChI=1S/C20H26N4OS/c1-15-16(2)21-14-22-19(15)24-11-9-23(10-12-24)13-18-6-5-17(26-18)7-8-20(3,4)25/h5-6,14,25H,9-13H2,1-4H3
InChIKeyRWFZULRMJNUIFZ-UHFFFAOYSA-N
XLogP2.60
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (CID 131896095) is 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is Cc1ncnc(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)CC2)c1C.
What is the InChIKey of 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is RWFZULRMJNUIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-15-16(2)21-14-22-19(15)24-11-9-23(10-12-24)13-18-6-5-17(26-18)7-8-20(3,4)25/h5-6,14,25H,9-13H2,1-4H3.
What are the key properties of 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 370.52 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 131896095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).