1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid

C10H8F3N5O3 — CID 155271874

IUPAC1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc(-c2ccnc(C(F)(F)F)n2)no1
InChIInChI=1S/C10H8F3N5O3/c1-4(15-9(19)20)7-17-6(18-21-7)5-2-3-14-8(16-5)10(11,12)13/h2-4,15H,1H3,(H,19,20)
InChIKeySPJURLHVSZZVPL-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.87
Rot. Bonds3

About 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid

1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid (PubChem CID 155271874) has the molecular formula C10H8F3N5O3 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid
PubChem CID155271874
Molecular FormulaC10H8F3N5O3
Molecular Weight303.20 g/mol
Exact Mass303.06
IUPAC Name1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc(-c2ccnc(C(F)(F)F)n2)no1
InChIInChI=1S/C10H8F3N5O3/c1-4(15-9(19)20)7-17-6(18-21-7)5-2-3-14-8(16-5)10(11,12)13/h2-4,15H,1H3,(H,19,20)
InChIKeySPJURLHVSZZVPL-UHFFFAOYSA-N
XLogP1.87
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Ethyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588217
5-Methyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588452
N-[1-(3-Isopropyl-1,2,4-oxadiazol-5-YL)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56870318
2-(methylamino)-N-((2-methylpyrimidin-4-yl)methyl)propanamide; trifluoroacetic acid
CID 165896858
1-[3-(Pyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride
CID 177801322
3-[2-(Trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazolidin-5-one
CID 66582903
3-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 66583040
[2-(5-Propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid
CID 66661096
[(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155271872
[(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155271887
1-[3-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid
CID 155271890
(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 155272334

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid?
The IUPAC name of 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid (CID 155271874) is 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid?
The canonical SMILES for 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc(-c2ccnc(C(F)(F)F)n2)no1.
What is the InChIKey of 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid?
The InChIKey is SPJURLHVSZZVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O3/c1-4(15-9(19)20)7-17-6(18-21-7)5-2-3-14-8(16-5)10(11,12)13/h2-4,15H,1H3,(H,19,20).
What are the key properties of 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid?
1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid has a molecular weight of 303.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid is sourced from PubChem (CID 155271874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).