5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole

C20H28N6S — CID 154882754

IUPAC5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1cc(N2CCN(c3nc(C4CC4)ns3)CC2)nc(C2CC2)n1
InChIInChI=1S/C20H28N6S/c1-20(2,3)15-12-16(22-17(21-15)13-4-5-13)25-8-10-26(11-9-25)19-23-18(24-27-19)14-6-7-14/h12-14H,4-11H2,1-3H3
InChIKeyYCWQCKUVIFLECX-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.71
Rot. Bonds4

About 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole

5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 154882754) has the molecular formula C20H28N6S and a molecular weight of 384.55 g/mol. Its IUPAC name is 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID154882754
Molecular FormulaC20H28N6S
Molecular Weight384.55 g/mol
Exact Mass384.21
IUPAC Name5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1cc(N2CCN(c3nc(C4CC4)ns3)CC2)nc(C2CC2)n1
InChIInChI=1S/C20H28N6S/c1-20(2,3)15-12-16(22-17(21-15)13-4-5-13)25-8-10-26(11-9-25)19-23-18(24-27-19)14-6-7-14/h12-14H,4-11H2,1-3H3
InChIKeyYCWQCKUVIFLECX-UHFFFAOYSA-N
XLogP3.71
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole (CID 154882754) is 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole is CC(C)(C)c1cc(N2CCN(c3nc(C4CC4)ns3)CC2)nc(C2CC2)n1.
What is the InChIKey of 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is YCWQCKUVIFLECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6S/c1-20(2,3)15-12-16(22-17(21-15)13-4-5-13)25-8-10-26(11-9-25)19-23-18(24-27-19)14-6-7-14/h12-14H,4-11H2,1-3H3.
What are the key properties of 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole?
5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 384.55 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-tert-butyl-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 154882754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).