4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

C17H13ClF3N5O — CID 172728363

IUPAC4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nnc(C(F)F)o2)c(C2(c3ccc(F)cc3Cl)CCC2)n1
InChIInChI=1S/C17H13ClF3N5O/c18-11-6-8(19)2-3-10(11)17(4-1-5-17)12-9(7-23-16(22)24-12)14-25-26-15(27-14)13(20)21/h2-3,6-7,13H,1,4-5H2,(H2,22,23,24)
InChIKeyHLLQGSJLAKAIQL-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.31
Rot. Bonds4

About 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (PubChem CID 172728363) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
PubChem CID172728363
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nnc(C(F)F)o2)c(C2(c3ccc(F)cc3Cl)CCC2)n1
InChIInChI=1S/C17H13ClF3N5O/c18-11-6-8(19)2-3-10(11)17(4-1-5-17)12-9(7-23-16(22)24-12)14-25-26-15(27-14)13(20)21/h2-3,6-7,13H,1,4-5H2,(H2,22,23,24)
InChIKeyHLLQGSJLAKAIQL-UHFFFAOYSA-N
XLogP4.31
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2-chlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 175168537
4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 175168521
2-(difluoromethyl)-5-[2-[1-(2,5-difluorophenyl)cyclobutyl]oxypyrimidin-5-yl]-1,3,4-oxadiazole
CID 162518671
N-[1-(2-chlorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129032716
N-[1-(3-chloro-4-fluorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129032936
2-(1-bromopropyl)-5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole
CID 62856351
5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 135350582
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,4,5-trifluorophenyl)cyclobutyl]pyrimidin-2-amine
CID 129032722
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138597649
spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8,1'-cyclohexane]-5-amine
CID 58233785
N-[1-(3-chlorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane
CID 145295765
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(3-fluorophenyl)cyclopropyl]pyrimidin-2-amine
CID 129032895

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (CID 172728363) is 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nnc(C(F)F)o2)c(C2(c3ccc(F)cc3Cl)CCC2)n1.
What is the InChIKey of 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The InChIKey is HLLQGSJLAKAIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c18-11-6-8(19)2-3-10(11)17(4-1-5-17)12-9(7-23-16(22)24-12)14-25-26-15(27-14)13(20)21/h2-3,6-7,13H,1,4-5H2,(H2,22,23,24).
What are the key properties of 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine has a molecular weight of 395.77 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 172728363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).