3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

C13H14F3N5OS — CID 91776636

IUPAC3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCc3nnc(C(F)(F)F)s3)ncn2)C1
InChIInChI=1S/C13H14F3N5OS/c14-13(15,16)12-21-20-11(23-12)1-2-17-10-5-9(18-6-19-10)7-3-8(22)4-7/h5-8,22H,1-4H2,(H,17,18,19)
InChIKeyAKKQTFOQVVEHEL-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.24
Rot. Bonds5

About 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91776636) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91776636
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCc3nnc(C(F)(F)F)s3)ncn2)C1
InChIInChI=1S/C13H14F3N5OS/c14-13(15,16)12-21-20-11(23-12)1-2-17-10-5-9(18-6-19-10)7-3-8(22)4-7/h5-8,22H,1-4H2,(H,17,18,19)
InChIKeyAKKQTFOQVVEHEL-UHFFFAOYSA-N
XLogP2.24
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-{[2-(Cyclohexylthio)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91763246
cis-3-(6-{[2-(4,5-Dimethyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91761135
cis-3-(6-{[2-(1H-tetrazol-1-yl)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91770248
cis-3-{6-[(1H-1,2,4-triazol-3-ylmethyl)amino]pyrimidin-4-yl}cyclobutanol
CID 91774704
6-(cis-3-aminocyclobutyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
CID 91776401
cis-3-(2-Amino-6-{[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91796271
3-(6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91763096
cis-3-(6-{[(4,5-Dimethyl-1,3-thiazol-2-yl)methyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91766495
3-(6-{[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91770373
cis-3-[6-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)pyrimidin-4-yl]cyclobutanol
CID 91770454
cis-3-(6-{[2-(2-Amino-1,3-thiazol-4-yl)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91771157
3-(2-methyl-6-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)cyclobutanol
CID 91772848

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91776636) is 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(NCCc3nnc(C(F)(F)F)s3)ncn2)C1.
What is the InChIKey of 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is AKKQTFOQVVEHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c14-13(15,16)12-21-20-11(23-12)1-2-17-10-5-9(18-6-19-10)7-3-8(22)4-7/h5-8,22H,1-4H2,(H,17,18,19).
What are the key properties of 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 345.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91776636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).