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

C18H15ClN6O4 — CID 91947883

IUPAC5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCn1c(=O)c2[nH]c(CNC(=O)c3cc(-c4ccc(Cl)cc4)on3)nc2n(C)c1=O
InChIInChI=1S/C18H15ClN6O4/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)
InChIKeyROZZVHHLOXUZCB-UHFFFAOYSA-N
MW414.81 g/mol
LogP1.20
Rot. Bonds4

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

5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 91947883) has the molecular formula C18H15ClN6O4 and a molecular weight of 414.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID91947883
Molecular FormulaC18H15ClN6O4
Molecular Weight414.81 g/mol
Exact Mass414.08
IUPAC Name5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCn1c(=O)c2[nH]c(CNC(=O)c3cc(-c4ccc(Cl)cc4)on3)nc2n(C)c1=O
InChIInChI=1S/C18H15ClN6O4/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)
InChIKeyROZZVHHLOXUZCB-UHFFFAOYSA-N
XLogP1.20
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide (CID 91947883) is 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide is Cn1c(=O)c2[nH]c(CNC(=O)c3cc(-c4ccc(Cl)cc4)on3)nc2n(C)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is ROZZVHHLOXUZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O4/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 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide?
5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 414.81 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 91947883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).