N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide

C21H23FN6O2 — CID 153345129

IUPACN'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide
SMILESC=C1C(C)=C(/N=C(\C)N)N=CN1Cc1nc(C2CO[C@@H](c3ccc(F)cc3)C2)no1
InChIInChI=1S/C21H23FN6O2/c1-12-13(2)28(11-24-20(12)25-14(3)23)9-19-26-21(27-30-19)16-8-18(29-10-16)15-4-6-17(22)7-5-15/h4-7,11,16,18H,2,8-10H2,1,3H3,(H2,23,25)/t16?,18-/m1/s1
InChIKeyGBHSDZRNLXHUKV-UHUGOGIASA-N
MW410.45 g/mol
LogP3.42
Rot. Bonds5

About N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide

N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide (PubChem CID 153345129) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide
PubChem CID153345129
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC NameN'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide
SMILESC=C1C(C)=C(/N=C(\C)N)N=CN1Cc1nc(C2CO[C@@H](c3ccc(F)cc3)C2)no1
InChIInChI=1S/C21H23FN6O2/c1-12-13(2)28(11-24-20(12)25-14(3)23)9-19-26-21(27-30-19)16-8-18(29-10-16)15-4-6-17(22)7-5-15/h4-7,11,16,18H,2,8-10H2,1,3H3,(H2,23,25)/t16?,18-/m1/s1
InChIKeyGBHSDZRNLXHUKV-UHUGOGIASA-N
XLogP3.42
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylidene-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl)methyl]-3-[(5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazole
CID 153345009
2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 155883543
3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyridin-2-amine
CID 157083864
5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
CID 176544804
1-[[3-[(5R)-5-(3-fluoro-4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 153344999
3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione
CID 157085114
5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 157095916
7-[3-(aminomethyl)azetidin-1-yl]-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 155883540
4-[(2R,4R)-4-[5-[(5-methyl-4-oxo-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]oxolan-2-yl]benzonitrile
CID 155883554
1-[[3-[(3S,5S)-5-phenyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,7,8,9-hexahydro-2H-purin-6-one
CID 153432388
7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one
CID 139494951
3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile
CID 157341060

Frequently Asked Questions

What is the IUPAC name of N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide?
The IUPAC name of N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide (CID 153345129) is N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide.
What is the SMILES notation for N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide?
The canonical SMILES for N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide is C=C1C(C)=C(/N=C(\C)N)N=CN1Cc1nc(C2CO[C@@H](c3ccc(F)cc3)C2)no1.
What is the InChIKey of N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide?
The InChIKey is GBHSDZRNLXHUKV-UHUGOGIASA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-12-13(2)28(11-24-20(12)25-14(3)23)9-19-26-21(27-30-19)16-8-18(29-10-16)15-4-6-17(22)7-5-15/h4-7,11,16,18H,2,8-10H2,1,3H3,(H2,23,25)/t16?,18-/m1/s1.
What are the key properties of N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide?
N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide has a molecular weight of 410.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[[3-[(5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-methylidenepyrimidin-4-yl]ethanimidamide is sourced from PubChem (CID 153345129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).