[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine

C12H14F3N7S — CID 45219809

IUPAC[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine
SMILESNCc1cc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)ncn1
InChIInChI=1S/C12H14F3N7S/c13-12(14,15)10-19-20-11(23-10)22-3-1-21(2-4-22)9-5-8(6-16)17-7-18-9/h5,7H,1-4,6,16H2
InChIKeyPNQLVTKDLJGYBB-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.13
Rot. Bonds3

About [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine

[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine (PubChem CID 45219809) has the molecular formula C12H14F3N7S and a molecular weight of 345.35 g/mol. Its IUPAC name is [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine.

Molecular Properties

Compound Name[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine
PubChem CID45219809
Molecular FormulaC12H14F3N7S
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine
SMILESNCc1cc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)ncn1
InChIInChI=1S/C12H14F3N7S/c13-12(14,15)10-19-20-11(23-10)22-3-1-21(2-4-22)9-5-8(6-16)17-7-18-9/h5,7H,1-4,6,16H2
InChIKeyPNQLVTKDLJGYBB-UHFFFAOYSA-N
XLogP1.13
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine?
The IUPAC name of [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine (CID 45219809) is [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine.
What is the SMILES notation for [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine?
The canonical SMILES for [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine is NCc1cc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)ncn1.
What is the InChIKey of [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine?
The InChIKey is PNQLVTKDLJGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7S/c13-12(14,15)10-19-20-11(23-10)22-3-1-21(2-4-22)9-5-8(6-16)17-7-18-9/h5,7H,1-4,6,16H2.
What are the key properties of [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine?
[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine has a molecular weight of 345.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 45219809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).