N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

C18H15FN6O4 — CID 91947884

IUPACN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCn1c(=O)c2[nH]c(CNC(=O)c3cc(-c4ccc(F)cc4)on3)nc2n(C)c1=O
InChIInChI=1S/C18H15FN6O4/c1-24-15-14(17(27)25(2)18(24)28)21-13(22-15)8-20-16(26)11-7-12(29-23-11)9-3-5-10(19)6-4-9/h3-7H,8H2,1-2H3,(H,20,26)(H,21,22)
InChIKeyZMCFFJKQXMTNQW-UHFFFAOYSA-N
MW398.35 g/mol
LogP0.68
Rot. Bonds4

About N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 91947884) has the molecular formula C18H15FN6O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID91947884
Molecular FormulaC18H15FN6O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC NameN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCn1c(=O)c2[nH]c(CNC(=O)c3cc(-c4ccc(F)cc4)on3)nc2n(C)c1=O
InChIInChI=1S/C18H15FN6O4/c1-24-15-14(17(27)25(2)18(24)28)21-13(22-15)8-20-16(26)11-7-12(29-23-11)9-3-5-10(19)6-4-9/h3-7H,8H2,1-2H3,(H,20,26)(H,21,22)
InChIKeyZMCFFJKQXMTNQW-UHFFFAOYSA-N
XLogP0.68
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide
CID 91947883
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 19294420
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 46968640
N-[(1-ethylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 19290726
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide
CID 91947926
1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948312
5-(4-fluorophenyl)-N-(4-sulfanylbutyl)-1,2-oxazole-3-carboxamide
CID 127025539
5-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 99599447
methyl 5-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]pentanoate
CID 121255246
5-(4-fluorophenyl)-N-[3-(5-methylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
CID 19327900
5-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,2-oxazole-3-carboxamide
CID 121255629

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (CID 91947884) is N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is Cn1c(=O)c2[nH]c(CNC(=O)c3cc(-c4ccc(F)cc4)on3)nc2n(C)c1=O.
What is the InChIKey of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is ZMCFFJKQXMTNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O4/c1-24-15-14(17(27)25(2)18(24)28)21-13(22-15)8-20-16(26)11-7-12(29-23-11)9-3-5-10(19)6-4-9/h3-7H,8H2,1-2H3,(H,20,26)(H,21,22).
What are the key properties of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 398.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 91947884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).